",
"classifiers": [
"Development Status :: 3 - Alpha",
"Framework :: AiiDA",
"Intended Audience :: Science/Research",
"License :: OSI Approved :: MIT License",
"Natural Language :: English",
"Programming Language :: Python"
],
"version": "0.2.0"
},
"aiida_version": ">=1.6.4,<3",
"entry_points": {
"aiida.calculations": {
"skeaf.create_bxsf_from_file": {
"description": [
"Create an ``RemoteData`` representing a single bxsf file from a file path.",
"",
" :param remote_path: An ``Str`` containing the path for a remote bxsf file.",
" :type remote_path: aiida.orm.RemoteData",
" :param computer: The label of remote computer (``calcfunction`` does not accept ``Computer`` as input).",
" :type computer: aiida.orm.Str",
" :return: An ``RemoteData`` representing a single bxsf file, for ``SkeafCalculation.inputs.bxsf``.",
" :rtype: aiida.orm.RemoteData"
],
"spec": {
"inputs": [
{
"name": "computer",
"required": true,
"valid_types": "Str",
"info": "The label of remote computer (``calcfunction`` does not accept ``Computer`` as input)."
},
{
"name": "remote_path",
"required": true,
"valid_types": "Str",
"info": "An ``Str`` containing the path for a remote bxsf file."
},
{
"name": "metadata",
"required": false,
"valid_types": "",
"info": ""
}
],
"outputs": [],
"exit_codes": [
{
"status": 1,
"message": "The process has failed with an unspecified error."
},
{
"status": 2,
"message": "The process failed with legacy failure mode."
},
{
"status": 10,
"message": "The process returned an invalid output."
},
{
"status": 11,
"message": "The process did not register a required output."
}
]
},
"class": "aiida_skeaf.calculations.functions:create_bxsf_from_file"
},
"skeaf.create_bxsf_from_wannier90": {
"description": [
"Create an ``RemoteData`` representing a single bxsf file from a ``Wannier90Calculation.outputs.remote_folder``.",
"",
" :param remote_folder: A ``RemoteData`` e.g. ``Wannier90Calculation.outputs.remote_folder``.",
" :type remote_folder: aiida.orm.RemoteData",
" :return: An ``RemoteData`` representing a single bxsf file, for ``SkeafCalculation.inputs.bxsf``.",
" :rtype: aiida.orm.RemoteData"
],
"spec": {
"inputs": [
{
"name": "remote_folder",
"required": true,
"valid_types": "RemoteData",
"info": "A ``RemoteData`` e.g. ``Wannier90Calculation.outputs.remote_folder``."
},
{
"name": "metadata",
"required": false,
"valid_types": "",
"info": ""
}
],
"outputs": [],
"exit_codes": [
{
"status": 1,
"message": "The process has failed with an unspecified error."
},
{
"status": 2,
"message": "The process failed with legacy failure mode."
},
{
"status": 10,
"message": "The process returned an invalid output."
},
{
"status": 11,
"message": "The process did not register a required output."
}
]
},
"class": "aiida_skeaf.calculations.functions:create_bxsf_from_wannier90"
},
"skeaf.skeaf": {
"description": [
"AiiDA calculation plugin wrapping the SKEAF executable.",
"",
" Simple AiiDA plugin wrapper for 'diffing' two files."
],
"spec": {
"inputs": [
{
"name": "bxsf",
"required": true,
"valid_types": "RemoteData",
"info": "Input BXSF file."
},
{
"name": "parameters",
"required": true,
"valid_types": "Dict",
"info": "Input parameters for SKEAF"
},
{
"name": "code",
"required": false,
"valid_types": "AbstractCode, NoneType",
"info": "The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."
},
{
"name": "metadata",
"required": false,
"valid_types": "",
"info": ""
},
{
"name": "monitors",
"required": false,
"valid_types": "Dict",
"info": "Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."
},
{
"name": "remote_folder",
"required": false,
"valid_types": "RemoteData, NoneType",
"info": "Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."
}
],
"outputs": [
{
"name": "frequency",
"required": true,
"valid_types": "ArrayData",
"info": "Output Frequency arrays."
},
{
"name": "output_parameters",
"required": true,
"valid_types": "Dict",
"info": "Output parameters."
},
{
"name": "remote_folder",
"required": true,
"valid_types": "RemoteData",
"info": "Input files necessary to run the process will be stored in this folder node."
},
{
"name": "retrieved",
"required": true,
"valid_types": "FolderData",
"info": "Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."
},
{
"name": "remote_stash",
"required": false,
"valid_types": "RemoteStashData",
"info": "Contents of the `stash.source_list` option are stored in this remote folder after job completion."
}
],
"exit_codes": [
{
"status": 1,
"message": "The process has failed with an unspecified error."
},
{
"status": 2,
"message": "The process failed with legacy failure mode."
},
{
"status": 10,
"message": "The process returned an invalid output."
},
{
"status": 11,
"message": "The process did not register a required output."
},
{
"status": 100,
"message": "The process did not have the required `retrieved` output."
},
{
"status": 110,
"message": "The job ran out of memory."
},
{
"status": 120,
"message": "The job ran out of walltime."
},
{
"status": 131,
"message": "The specified account is invalid."
},
{
"status": 140,
"message": "The node running the job failed."
},
{
"status": 150,
"message": "{message}"
},
{
"status": 300,
"message": "Calculation did not produce all expected output files."
}
]
},
"class": "aiida_skeaf.calculations.skeaf:SkeafCalculation"
},
"skeaf.wan2skeaf": {
"description": [
"AiiDA calculation plugin wrapping the ``wan2skeaf.py``."
],
"spec": {
"inputs": [
{
"name": "bxsf",
"required": true,
"valid_types": "RemoteData",
"info": "Input BXSF file."
},
{
"name": "parameters",
"required": true,
"valid_types": "Dict",
"info": "Input parameters for wan2skeaf.py"
},
{
"name": "settings",
"required": true,
"valid_types": "",
"info": ""
},
{
"name": "bxsf_filename",
"required": false,
"valid_types": "Str",
"info": "Input BXSF filename of the RemoteData."
},
{
"name": "code",
"required": false,
"valid_types": "AbstractCode, NoneType",
"info": "The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."
},
{
"name": "metadata",
"required": false,
"valid_types": "",
"info": ""
},
{
"name": "monitors",
"required": false,
"valid_types": "Dict",
"info": "Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."
},
{
"name": "remote_folder",
"required": false,
"valid_types": "RemoteData, NoneType",
"info": "Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."
}
],
"outputs": [
{
"name": "output_bxsf",
"required": true,
"valid_types": "RemoteData",
"info": "Output bxsf for each band."
},
{
"name": "output_parameters",
"required": true,
"valid_types": "Dict",
"info": "Output parameters."
},
{
"name": "remote_folder",
"required": true,
"valid_types": "RemoteData",
"info": "Input files necessary to run the process will be stored in this folder node."
},
{
"name": "retrieved",
"required": true,
"valid_types": "FolderData",
"info": "Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."
},
{
"name": "remote_stash",
"required": false,
"valid_types": "RemoteStashData",
"info": "Contents of the `stash.source_list` option are stored in this remote folder after job completion."
}
],
"exit_codes": [
{
"status": 1,
"message": "The process has failed with an unspecified error."
},
{
"status": 2,
"message": "The process failed with legacy failure mode."
},
{
"status": 10,
"message": "The process returned an invalid output."
},
{
"status": 11,
"message": "The process did not register a required output."
},
{
"status": 100,
"message": "The process did not have the required `retrieved` output."
},
{
"status": 110,
"message": "The job ran out of memory."
},
{
"status": 120,
"message": "The job ran out of walltime."
},
{
"status": 131,
"message": "The specified account is invalid."
},
{
"status": 140,
"message": "The node running the job failed."
},
{
"status": 150,
"message": "{message}"
},
{
"status": 300,
"message": "Calculation did not produce all expected output files."
},
{
"status": 301,
"message": "Parsing output failed."
},
{
"status": 302,
"message": "Input file is missing."
},
{
"status": 303,
"message": "Calculation did not finish correctly."
},
{
"status": 304,
"message": "The bisection algorithm to compute Fermi level could not converge within the tolerance in number of electrons.\nTry increasing the tolerance by setting `tol_n_electrons` in the input parameters."
}
]
},
"class": "aiida_skeaf.calculations.wan2skeaf:Wan2skeafCalculation"
}
},
"aiida.parsers": {
"skeaf.skeaf": "aiida_skeaf.parsers.skeaf:SkeafParser",
"skeaf.wan2skeaf": "aiida_skeaf.parsers.wan2skeaf:Wan2skeafParser"
},
"aiida.workflows": {
"skeaf.skeaf": {
"description": [
"Workchain to run ``Wan2skeafCalculation`` and ``SkeafCalculation``.",
"",
" Given a wannier90 generated ``RemoteData`` containing a bxsf file,",
" run skeaf on all the bands in the bxsf."
],
"spec": {
"inputs": [
{
"name": "bxsf",
"required": true,
"valid_types": "RemoteData",
"info": "Input BXSF file or the output remote_folder of Wannier90Calculation."
},
{
"name": "skeaf",
"required": true,
"valid_types": "Data",
"info": "Inputs for the `Wan2skeafCalculation`."
},
{
"name": "wan2skeaf",
"required": true,
"valid_types": "Data",
"info": "Inputs for the `Wan2skeafCalculation`."
},
{
"name": "clean_workdir",
"required": false,
"valid_types": "Bool",
"info": "If `True`, work directories of all called calculation jobs will be cleaned at the end of execution."
},
{
"name": "metadata",
"required": false,
"valid_types": "",
"info": ""
}
],
"outputs": [
{
"name": "skeaf",
"required": true,
"valid_types": "",
"info": "Output SkeafCalculation for each band."
},
{
"name": "wan2skeaf",
"required": true,
"valid_types": "",
"info": ""
}
],
"exit_codes": [
{
"status": 1,
"message": "The process has failed with an unspecified error."
},
{
"status": 2,
"message": "The process failed with legacy failure mode."
},
{
"status": 10,
"message": "The process returned an invalid output."
},
{
"status": 11,
"message": "The process did not register a required output."
},
{
"status": 401,
"message": "Unrecoverable error when running wan2skeaf."
},
{
"status": 402,
"message": "Unrecoverable error when running skeaf."
},
{
"status": 500,
"message": "Invalid input parameters. Fermi energy is not consistent between skeaf and wan2skeaf."
},
{
"status": 501,
"message": "Invalid input parameters. Fermi energy shift can't be specified together with fermi_energy."
}
]
},
"class": "aiida_skeaf.workflows:SkeafWorkChain"
}
}
},
"commits_count": 13,
"development_status": "alpha",
"errors": [],
"warnings": [],
"summaryinfo": [
{
"colorclass": "blue",
"text": "Calculations",
"count": 4
},
{
"colorclass": "brown",
"text": "Parsers",
"count": 2
},
{
"colorclass": "green",
"text": "Workflows",
"count": 1
}
],
"pip_install_cmd": "pip install aiida-skeaf",
"is_installable": "True"
},
"aiida-spex": {
"code_home": "https://github.com/JuDFTteam/aiida-spex",
"entry_point_prefix": "spex",
"pip_url": "git+https://github.com/JuDFTteam/aiida-spex",
"name": "aiida-spex",
"package_name": "aiida_spex",
"hosted_on": "github.com",
"metadata": {
"author": "The SPEX Team",
"author_email": "a.chandran@fz-juelich.de",
"version": "1.1.2",
"description": "AiiDA plugin for SPEX code",
"classifiers": [
"Programming Language :: Python",
"Intended Audience :: Science/Research",
"License :: OSI Approved :: MIT License",
"Natural Language :: English",
"Framework :: AiiDA"
]
},
"aiida_version": ">=1.0.0b3,<3.0.0",
"entry_points": {
"aiida.calculations": {
"spex.spex": "aiida_spex.calculations.spex:SpexCalculation"
},
"aiida.data": {
"spex.spexinp": "aiida_spex.data.spexinp:SpexinpData"
},
"aiida.parsers": {
"spex.spexparser": "aiida_spex.parsers.spex:SpexParser"
},
"aiida.workflows": {
"spex.job": "aiida_spex.workflows.job:SpexJobWorkchain"
}
},
"commits_count": 0,
"development_status": "planning",
"errors": [],
"warnings": [],
"summaryinfo": [
{
"colorclass": "blue",
"text": "Calculations",
"count": 1
},
{
"colorclass": "brown",
"text": "Parsers",
"count": 1
},
{
"colorclass": "red",
"text": "Data",
"count": 1
},
{
"colorclass": "green",
"text": "Workflows",
"count": 1
}
],
"pip_install_cmd": "pip install git+https://github.com/JuDFTteam/aiida-spex"
},
"aiida-spirit": {
"code_home": "https://github.com/JuDFTteam/aiida-spirit/tree/main",
"documentation_url": "https://aiida-spirit.readthedocs.io/",
"entry_point_prefix": "spirit",
"name": "aiida-spirit",
"pip_url": "aiida-spirit",
"package_name": "aiida_spirit",
"hosted_on": "github.com",
"metadata": {
"release_date": "2023-06-23",
"description": "AiiDA plugin for the spirit code",
"author": "The JuDFT Team",
"author_email": "p.ruessmann@fz-juelich.de",
"license": "MIT",
"home_page": "https://github.com/JuDFTteam/aiida-spirit",
"classifiers": [
"Framework :: AiiDA",
"Intended Audience :: Science/Research",
"License :: OSI Approved :: MIT License",
"Natural Language :: English",
"Programming Language :: Python"
],
"version": "0.2.2"
},
"aiida_version": null,
"entry_points": {
"aiida.calculations": {
"spirit": "aiida_spirit.calculations:SpiritCalculation"
},
"aiida.parsers": {
"spirit": "aiida_spirit.parsers:SpiritParser"
}
},
"commits_count": 0,
"development_status": "planning",
"errors": [],
"warnings": [
"W019: No bdist_wheel available for PyPI release.",
"W002: AiiDA version not found"
],
"summaryinfo": [
{
"colorclass": "blue",
"text": "Calculations",
"count": 1
},
{
"colorclass": "brown",
"text": "Parsers",
"count": 1
}
],
"pip_install_cmd": "pip install aiida-spirit"
},
"aiida-ssh2win": {
"entry_point_prefix": "ssh2win",
"code_home": "https://github.com/edan-bainglass/aiida-ssh2win",
"version_file": "https://raw.githubusercontent.com/edan-bainglass/aiida-ssh2win/develop/aiida_ssh2win/__init__.py",
"pip_url": "git+https://github.com/edan-bainglass/aiida-ssh2win",
"name": "aiida-ssh2win",
"package_name": "aiida_ssh2win",
"hosted_on": "github.com",
"metadata": {},
"aiida_version": null,
"entry_points": {},
"commits_count": 0,
"development_status": "planning",
"errors": [],
"warnings": [
"E001: Cannot fetch all data from PyPI and missing plugin_info key!",
"W002: AiiDA version not found"
],
"summaryinfo": [],
"pip_install_cmd": "pip install git+https://github.com/edan-bainglass/aiida-ssh2win"
},
"aiida-sshonly": {
"code_home": "https://github.com/adegomme/aiida-sshonly",
"development_status": "beta",
"entry_point_prefix": "sshonly",
"pip_url": "aiida-sshonly",
"plugin_info": "https://raw.github.com/adegomme/aiida-sshonly/master/setup.json",
"name": "aiida-sshonly",
"package_name": "aiida_sshonly",
"hosted_on": "github.com",
"metadata": {
"release_date": "2020-10-07",
"description": "AiiDA plugin adding a sshonly transport option, using only SSH to transfer files, avoiding SFTP, in case it's blocked or non functional on a remote system",
"author": "adegomme",
"license": "MIT",
"home_page": "https://github.com/adegomme/aiida-sshonly",
"classifiers": [
"Framework :: AiiDA",
"Intended Audience :: Science/Research",
"License :: OSI Approved :: MIT License",
"Natural Language :: English",
"Programming Language :: Python"
],
"version": "0.1.0a3"
},
"aiida_version": ">=1.3.0,<2.0.0",
"entry_points": {
"aiida.transports": {
"ssh_only": "aiida_sshonly.transports.sshonly:SshOnlyTransport"
}
},
"commits_count": 0,
"errors": [
"E001: Failed to install plugin aiida-sshonlyCollecting aiida-sshonly\n Downloading aiida-sshonly-0.1.0a3.tar.gz (19 kB)\n Preparing metadata (setup.py): started\n Preparing metadata (setup.py): finished with status 'done'\nINFO: pip is looking at multiple versions of aiida-sshonly to determine which version is compatible with other requirements. This could take a while.\n Downloading aiida_sshonly-0.1.0a2-py3-none-any.whl.metadata (3.4 kB)\n Downloading aiida_sshonly-0.1.0a1-py3-none-any.whl.metadata (3.4 kB)\n Downloading aiida-sshonly-0.1.0a0.tar.gz (19 kB)\n Preparing metadata (setup.py): started\n Preparing metadata (setup.py): finished with status 'done'\nERROR: Cannot install aiida-sshonly==0.1.0a0, aiida-sshonly==0.1.0a1, aiida-sshonly==0.1.0a2 and aiida-sshonly==0.1.0a3 because these package versions have conflicting dependencies.\n\nThe conflict is caused by:\n aiida-sshonly 0.1.0a3 depends on aiida-core<2.0.0 and >=1.3.0\n aiida-sshonly 0.1.0a2 depends on aiida-core<2.0.0 and >=1.3.0\n aiida-sshonly 0.1.0a1 depends on aiida-core<2.0.0 and >=1.3.0\n aiida-sshonly 0.1.0a0 depends on aiida-core<2.0.0 and >=1.1.0\n The user requested (constraint) aiida-core==2.5.2\n\nTo fix this you could try to:\n1. loosen the range of package versions you've specified\n2. remove package versions to allow pip attempt to solve the dependency conflict\n\nERROR: ResolutionImpossible: for help visit https://pip.pypa.io/en/latest/topics/dependency-resolution/#dealing-with-dependency-conflicts\n
"
],
"warnings": [
"W006: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead.",
"W010: Entry point 'ssh_only' does not start with prefix 'sshonly.'"
],
"summaryinfo": [
{
"colorclass": "orange",
"text": "Other (Transports)",
"count": 1
}
],
"pip_install_cmd": "pip install --pre aiida-sshonly",
"is_installable": "False"
},
"aiida-statefile-schedulers": {
"code_home": "https://github.com/dev-zero/aiida-statefile-schedulers",
"development_status": "beta",
"entry_point_prefix": "statefile_schedulers",
"pip_url": "aiida-statefile-schedulers",
"name": "aiida-statefile-schedulers",
"package_name": "aiida_statefile_schedulers",
"hosted_on": "github.com",
"metadata": {
"release_date": "2021-11-23",
"description": "Simple statefile-driven task schedulers for AiiDA",
"author": "Tiziano M\u00fcller",
"author_email": "tm@dev-zero.ch",
"license": "MIT",
"home_page": "https://github.com/dev-zero/aiida-statefile-schedulers",
"classifiers": [
"Framework :: AiiDA",
"Intended Audience :: Science/Research",
"License :: OSI Approved :: MIT License",
"Natural Language :: English",
"Programming Language :: Python"
],
"version": "0.2.1"
},
"aiida_version": null,
"entry_points": {
"aiida.schedulers": {
"statefile_schedulers.direct": "aiida_statefile_schedulers.schedulers.direct:StatefileDirectScheduler"
}
},
"commits_count": 0,
"errors": [],
"warnings": [
"W019: No bdist_wheel available for PyPI release.",
"W002: AiiDA version not found",
"W006: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead."
],
"summaryinfo": [
{
"colorclass": "orange",
"text": "Other (Schedulers)",
"count": 1
}
],
"pip_install_cmd": "pip install aiida-statefile-schedulers",
"is_installable": "True"
},
"aiida-strain": {
"code_home": "https://github.com/greschd/aiida-strain",
"documentation_url": "https://aiida-strain.readthedocs.io",
"entry_point_prefix": "strain",
"pip_url": "aiida-strain",
"name": "aiida-strain",
"package_name": "aiida_strain",
"hosted_on": "github.com",
"metadata": {
"release_date": "2019-11-22",
"description": "AiiDA Plugin for applying strain to structures",
"author": "Dominik Gresch",
"author_email": "greschd@gmx.ch",
"license": "Apache 2.0",
"home_page": "https://aiida-strain.readthedocs.io",
"classifiers": [
"Development Status :: 3 - Alpha",
"Environment :: Plugins",
"Framework :: AiiDA",
"Intended Audience :: Science/Research",
"License :: OSI Approved :: Apache Software License",
"Programming Language :: Python :: 3.6",
"Programming Language :: Python :: 3.7",
"Programming Language :: Python :: 3.8",
"Topic :: Scientific/Engineering :: Physics"
],
"version": "0.2.0"
},
"aiida_version": null,
"entry_points": {
"aiida.workflows": {
"strain.apply_strains": {
"description": [
"Workchain to create strained structures from a given input structure."
],
"spec": {
"inputs": [
{
"name": "strain_kind",
"required": true,
"valid_types": "Str",
"info": ""
},
{
"name": "strain_parameters",
"required": true,
"valid_types": "Str",
"info": ""
},
{
"name": "strain_strengths",
"required": true,
"valid_types": "List",
"info": ""
},
{
"name": "structure",
"required": true,
"valid_types": "StructureData",
"info": ""
},
{
"name": "metadata",
"required": false,
"valid_types": "",
"info": ""
}
],
"outputs": [],
"exit_codes": [
{
"status": 1,
"message": "The process has failed with an unspecified error."
},
{
"status": 2,
"message": "The process failed with legacy failure mode."
},
{
"status": 10,
"message": "The process returned an invalid output."
},
{
"status": 11,
"message": "The process did not register a required output."
}
]
},
"class": "aiida_strain:ApplyStrains"
},
"strain.apply_strains_with_symmetry": {
"description": [
"Workchain to create strained structures from an input structure, and select the symmetries which are compatible with the strained structure from a set of given input symmetries."
],
"spec": {
"inputs": [
{
"name": "strain_kind",
"required": true,
"valid_types": "Str",
"info": ""
},
{
"name": "strain_parameters",
"required": true,
"valid_types": "Str",
"info": ""
},
{
"name": "strain_strengths",
"required": true,
"valid_types": "List",
"info": ""
},
{
"name": "structure",
"required": true,
"valid_types": "StructureData",
"info": ""
},
{
"name": "symmetries",
"required": true,
"valid_types": "SinglefileData",
"info": ""
},
{
"name": "symmetry_repr_code",
"required": true,
"valid_types": "Code",
"info": ""
},
{
"name": "metadata",
"required": false,
"valid_types": "",
"info": ""
}
],
"outputs": [],
"exit_codes": [
{
"status": 1,
"message": "The process has failed with an unspecified error."
},
{
"status": 2,
"message": "The process failed with legacy failure mode."
},
{
"status": 10,
"message": "The process returned an invalid output."
},
{
"status": 11,
"message": "The process did not register a required output."
}
]
},
"class": "aiida_strain:ApplyStrainsWithSymmetry"
}
}
},
"commits_count": 0,
"development_status": "alpha",
"errors": [],
"warnings": [
"W019: No bdist_wheel available for PyPI release.",
"W002: AiiDA version not found"
],
"summaryinfo": [
{
"colorclass": "green",
"text": "Workflows",
"count": 2
}
],
"pip_install_cmd": "pip install aiida-strain",
"is_installable": "True"
},
"aiida-supercell": {
"code_home": "https://github.com/pzarabadip/aiida-supercell",
"development_status": "stable",
"documentation_url": "https://aiida-supercell.readthedocs.io/",
"entry_point_prefix": "supercell",
"pip_url": "git+https://github.com/pzarabadip/aiida-supercell",
"name": "aiida-supercell",
"package_name": "aiida_supercell",
"hosted_on": "github.com",
"metadata": {
"author": "Pezhman Zarabadi-Poor",
"author_email": "pzarabadip@gmail.com",
"version": "1.0.1",
"description": "AiiDA Plugin for Supercell program",
"classifiers": [
"Programming Language :: Python :: 3.8",
"Programming Language :: Python :: 3.9"
]
},
"aiida_version": ">=1.0.0,<2.0",
"entry_points": {
"aiida.calculations": {
"supercell": "aiida_supercell.calculations:SupercellCalculation"
},
"aiida.parsers": {
"supercell": "aiida_supercell.parsers:SupercellParser"
}
},
"commits_count": 0,
"errors": [
"E001: Failed to install plugin aiida-supercellCollecting git+https://github.com/pzarabadip/aiida-supercell\n Cloning https://github.com/pzarabadip/aiida-supercell to /tmp/pip-req-build-kygzhfm4\n Running command git clone --filter=blob:none --quiet https://github.com/pzarabadip/aiida-supercell /tmp/pip-req-build-kygzhfm4\n Resolved https://github.com/pzarabadip/aiida-supercell to commit 24a89f990fcf84584a51f49b53311a5c6db18347\n Preparing metadata (setup.py): started\n Preparing metadata (setup.py): finished with status 'done'\nINFO: pip is looking at multiple versions of aiida-supercell to determine which version is compatible with other requirements. This could take a while.\nERROR: Cannot install aiida-supercell==1.0.1 because these package versions have conflicting dependencies.\n\nThe conflict is caused by:\n aiida-supercell 1.0.1 depends on aiida-core<2.0 and >=1.0.0\n The user requested (constraint) aiida-core==2.5.2\n\nTo fix this you could try to:\n1. loosen the range of package versions you've specified\n2. remove package versions to allow pip attempt to solve the dependency conflict\n\nERROR: ResolutionImpossible: for help visit https://pip.pypa.io/en/latest/topics/dependency-resolution/#dealing-with-dependency-conflicts\n
"
],
"warnings": [
"W003: Missing classifier 'Framework :: AiiDA'",
"W006: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead."
],
"summaryinfo": [
{
"colorclass": "blue",
"text": "Calculations",
"count": 1
},
{
"colorclass": "brown",
"text": "Parsers",
"count": 1
}
],
"pip_install_cmd": "pip install git+https://github.com/pzarabadip/aiida-supercell",
"is_installable": "False"
},
"aiida-symmetry-representation": {
"code_home": "https://github.com/greschd/aiida_symmetry_representation",
"documentation_url": "https://aiida-symmetry-representation.readthedocs.io",
"entry_point_prefix": "symmetry_representation",
"pip_url": "aiida-symmetry-representation",
"name": "aiida-symmetry-representation",
"package_name": "aiida_symmetry_representation",
"hosted_on": "github.com",
"metadata": {
"release_date": "2019-11-18",
"description": "AiiDA Plugin for symmetry representations.",
"author": "Dominik Gresch",
"author_email": "greschd@gmx.ch",
"license": "Apache 2.0",
"home_page": "https://aiida-symmetry-representation.readthedocs.io",
"classifiers": [
"Development Status :: 5 - Production/Stable",
"Environment :: Plugins",
"Framework :: AiiDA",
"Intended Audience :: Science/Research",
"License :: OSI Approved :: Apache Software License",
"Programming Language :: Python :: 3",
"Programming Language :: Python :: 3.6",
"Programming Language :: Python :: 3.7",
"Topic :: Scientific/Engineering :: Physics"
],
"version": "0.2.0"
},
"aiida_version": null,
"entry_points": {
"aiida.calculations": {
"symmetry_representation.filter_symmetries": {
"description": [
"Calculation class to run the ``symmetry-repr filter_symmetries`` command."
],
"spec": {
"inputs": [
{
"name": "structure",
"required": true,
"valid_types": "StructureData",
"info": "Structure with which the filtered symmetries should be compatible."
},
{
"name": "symmetries",
"required": true,
"valid_types": "SinglefileData",
"info": "File containing the symmetries (in HDF5 format)."
},
{
"name": "code",
"required": false,
"valid_types": "AbstractCode, NoneType",
"info": "The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."
},
{
"name": "metadata",
"required": false,
"valid_types": "",
"info": ""
},
{
"name": "monitors",
"required": false,
"valid_types": "Dict",
"info": "Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."
},
{
"name": "remote_folder",
"required": false,
"valid_types": "RemoteData, NoneType",
"info": "Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."
}
],
"outputs": [
{
"name": "remote_folder",
"required": true,
"valid_types": "RemoteData",
"info": "Input files necessary to run the process will be stored in this folder node."
},
{
"name": "retrieved",
"required": true,
"valid_types": "FolderData",
"info": "Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."
},
{
"name": "symmetries",
"required": true,
"valid_types": "SinglefileData",
"info": "The HDF5 file containing the symmetries which are compatible with the structure."
},
{
"name": "remote_stash",
"required": false,
"valid_types": "RemoteStashData",
"info": "Contents of the `stash.source_list` option are stored in this remote folder after job completion."
}
],
"exit_codes": [
{
"status": 1,
"message": "The process has failed with an unspecified error."
},
{
"status": 2,
"message": "The process failed with legacy failure mode."
},
{
"status": 10,
"message": "The process returned an invalid output."
},
{
"status": 11,
"message": "The process did not register a required output."
},
{
"status": 100,
"message": "The process did not have the required `retrieved` output."
},
{
"status": 110,
"message": "The job ran out of memory."
},
{
"status": 120,
"message": "The job ran out of walltime."
},
{
"status": 131,
"message": "The specified account is invalid."
},
{
"status": 140,
"message": "The node running the job failed."
},
{
"status": 150,
"message": "{message}"
}
]
},
"class": "aiida_symmetry_representation.calculations.filter_symmetries:FilterSymmetriesCalculation"
}
},
"aiida.parsers": {
"symmetry_representation.symmetry": "aiida_symmetry_representation.parsers.symmetries:SymmetriesParser"
}
},
"commits_count": 0,
"development_status": "stable",
"errors": [],
"warnings": [
"W019: No bdist_wheel available for PyPI release.",
"W002: AiiDA version not found"
],
"summaryinfo": [
{
"colorclass": "blue",
"text": "Calculations",
"count": 1
},
{
"colorclass": "brown",
"text": "Parsers",
"count": 1
}
],
"pip_install_cmd": "pip install aiida-symmetry-representation",
"is_installable": "True"
},
"aiida-tbextraction": {
"code_home": "https://github.com/greschd/aiida-tbextraction",
"documentation_url": "https://aiida-tbextraction.readthedocs.io/",
"entry_point_prefix": "tbextraction",
"pip_url": "aiida-tbextraction",
"name": "aiida-tbextraction",
"package_name": "aiida_tbextraction",
"hosted_on": "github.com",
"metadata": {
"release_date": "2020-02-25",
"description": "AiiDA Plugin for extracting tight-binding models",
"author": "Dominik Gresch",
"author_email": "greschd@gmx.ch",
"license": "Apache 2.0",
"home_page": "https://aiida-tbextraction.readthedocs.io",
"classifiers": [
"Development Status :: 4 - Beta",
"Environment :: Plugins",
"Framework :: AiiDA",
"Intended Audience :: Science/Research",
"License :: OSI Approved :: Apache Software License",
"Programming Language :: Python :: 3.6",
"Programming Language :: Python :: 3.7",
"Programming Language :: Python :: 3.8",
"Topic :: Scientific/Engineering :: Physics"
],
"version": "0.2.0b1"
},
"aiida_version": null,
"entry_points": {
"aiida.workflows": {
"tbextraction.fp_run.base": "aiida_tbextraction.fp_run:FirstPrinciplesRunBase",
"tbextraction.fp_run.reference_bands.base": "aiida_tbextraction.fp_run.reference_bands:ReferenceBandsBase",
"tbextraction.fp_run.wannier_input.base": "aiida_tbextraction.fp_run.wannier_input:WannierInputBase",
"tbextraction.calculate_tb": "aiida_tbextraction.calculate_tb:TightBindingCalculation",
"tbextraction.model_evaluation.base": "aiida_tbextraction.model_evaluation:ModelEvaluationBase",
"tbextraction.model_evaluation.band_difference": "aiida_tbextraction.model_evaluation:BandDifferenceModelEvaluation",
"tbextraction.energy_windows.run_window": "aiida_tbextraction.energy_windows.run_window:RunWindow",
"tbextraction.energy_windows.window_search": "aiida_tbextraction.energy_windows.window_search:WindowSearch",
"tbextraction.optimize_fp_tb": "aiida_tbextraction.optimize_fp_tb:OptimizeFirstPrinciplesTightBinding",
"tbextraction.optimize_strained_fp_tb": "aiida_tbextraction.optimize_strained_fp_tb:OptimizeStrainedFirstPrinciplesTightBinding"
}
},
"commits_count": 0,
"development_status": "beta",
"errors": [
"E001: Failed to install plugin aiida-tbextractionCollecting aiida-tbextraction\n Downloading aiida-tbextraction-0.2.0b1.tar.gz (19 kB)\n Preparing metadata (setup.py): started\n Preparing metadata (setup.py): finished with status 'error'\n error: subprocess-exited-with-error\n \n \u00d7 python setup.py egg_info did not run successfully.\n \u2502 exit code: 1\n \u2570\u2500> [20 lines of output]\n /opt/conda/lib/python3.10/site-packages/setuptools/__init__.py:80: _DeprecatedInstaller: setuptools.installer and fetch_build_eggs are deprecated.\n !!\n \n ********************************************************************************\n Requirements should be satisfied by a PEP 517 installer.\n If you are using pip, you can try `pip install --use-pep517`.\n ********************************************************************************\n \n !!\n dist.fetch_build_eggs(dist.setup_requires)\n [ REENTRY ] registering entry points with reentry...\n [ REENTRY ] ... registered to /home/aiida/.config/reentry/data/5d9e5327e684dbfa000493a11d0110f0abb5242e20a9b88369b9910dfe0d9564\n [ REENTRY ] Following entrypoints were registered\n \n aiida-tbextraction -> {'aiida.workflows': {'tbextraction.fp_run.base': 'tbextraction.fp_run.base = aiida_tbextraction.fp_run:FirstPrinciplesRunBase', 'tbextraction.fp_run.reference_bands.base': 'tbextraction.fp_run.reference_bands.base = aiida_tbextraction.fp_run.reference_bands:ReferenceBandsBase', 'tbextraction.fp_run.wannier_input.base': 'tbextraction.fp_run.wannier_input.base = aiida_tbextraction.fp_run.wannier_input:WannierInputBase', 'tbextraction.calculate_tb': 'tbextraction.calculate_tb = aiida_tbextraction.calculate_tb:TightBindingCalculation', 'tbextraction.model_evaluation.base': 'tbextraction.model_evaluation.base = aiida_tbextraction.model_evaluation:ModelEvaluationBase', 'tbextraction.model_evaluation.band_difference': 'tbextraction.model_evaluation.band_difference = aiida_tbextraction.model_evaluation:BandDifferenceModelEvaluation', 'tbextraction.energy_windows.run_window': 'tbextraction.energy_windows.run_window = aiida_tbextraction.energy_windows.run_window:RunWindow', 'tbextraction.energy_windows.window_search': 'tbextraction.energy_windows.window_search = aiida_tbextraction.energy_windows.window_search:WindowSearch', 'tbextraction.optimize_fp_tb': 'tbextraction.optimize_fp_tb = aiida_tbextraction.optimize_fp_tb:OptimizeFirstPrinciplesTightBinding', 'tbextraction.optimize_strained_fp_tb': 'tbextraction.optimize_strained_fp_tb = aiida_tbextraction.optimize_strained_fp_tb:OptimizeStrainedFirstPrinciplesTightBinding'}}\n [ REENTRY ] Current entry point map at /home/aiida/.config/reentry/data/5d9e5327e684dbfa000493a11d0110f0abb5242e20a9b88369b9910dfe0d9564:\n aiida-tbextraction -> {'aiida.workflows': {'tbextraction.fp_run.base': 'tbextraction.fp_run.base = aiida_tbextraction.fp_run:FirstPrinciplesRunBase', 'tbextraction.fp_run.reference_bands.base': 'tbextraction.fp_run.reference_bands.base = aiida_tbextraction.fp_run.reference_bands:ReferenceBandsBase', 'tbextraction.fp_run.wannier_input.base': 'tbextraction.fp_run.wannier_input.base = aiida_tbextraction.fp_run.wannier_input:WannierInputBase', 'tbextraction.calculate_tb': 'tbextraction.calculate_tb = aiida_tbextraction.calculate_tb:TightBindingCalculation', 'tbextraction.model_evaluation.base': 'tbextraction.model_evaluation.base = aiida_tbextraction.model_evaluation:ModelEvaluationBase', 'tbextraction.model_evaluation.band_difference': 'tbextraction.model_evaluation.band_difference = aiida_tbextraction.model_evaluation:BandDifferenceModelEvaluation', 'tbextraction.energy_windows.run_window': 'tbextraction.energy_windows.run_window = aiida_tbextraction.energy_windows.run_window:RunWindow', 'tbextraction.energy_windows.window_search': 'tbextraction.energy_windows.window_search = aiida_tbextraction.energy_windows.window_search:WindowSearch', 'tbextraction.optimize_fp_tb': 'tbextraction.optimize_fp_tb = aiida_tbextraction.optimize_fp_tb:OptimizeFirstPrinciplesTightBinding', 'tbextraction.optimize_strained_fp_tb': 'tbextraction.optimize_strained_fp_tb = aiida_tbextraction.optimize_strained_fp_tb:OptimizeStrainedFirstPrinciplesTightBinding'}}\n error in aiida-tbextraction setup command: 'install_requires' must be a string or list of strings containing valid project/version requirement specifiers; Expected end or semicolon (after version specifier)\n aiida-core>=1.0.0<2\n ~~~~~~~^\n [end of output]\n \n note: This error originates from a subprocess, and is likely not a problem with pip.\nerror: metadata-generation-failed\n\n\u00d7 Encountered error while generating package metadata.\n\u2570\u2500> See above for output.\n\nnote: This is an issue with the package mentioned above, not pip.\nhint: See above for details.\n"
],
"warnings": [
"W019: No bdist_wheel available for PyPI release.",
"W002: AiiDA version not found"
],
"summaryinfo": [
{
"colorclass": "green",
"text": "Workflows",
"count": 10
}
],
"pip_install_cmd": "pip install --pre aiida-tbextraction",
"is_installable": "False"
},
"aiida-tbmodels": {
"code_home": "https://github.com/greschd/aiida-tbmodels",
"documentation_url": "https://aiida-tbmodels.readthedocs.io",
"entry_point_prefix": "tbmodels",
"pip_url": "aiida-tbmodels",
"name": "aiida-tbmodels",
"package_name": "aiida_tbmodels",
"hosted_on": "github.com",
"metadata": {
"release_date": "2020-03-03",
"description": "AiiDA Plugin for running TBmodels",
"author": "Dominik Gresch",
"author_email": "greschd@gmx.ch",
"license": "Apache 2.0",
"home_page": "https://aiida-tbmodels.readthedocs.io",
"classifiers": [
"Development Status :: 3 - Alpha",
"Environment :: Plugins",
"Framework :: AiiDA",
"Intended Audience :: Science/Research",
"License :: OSI Approved :: Apache Software License",
"Programming Language :: Python :: 3",
"Programming Language :: Python :: 3.6",
"Programming Language :: Python :: 3.7",
"Programming Language :: Python :: 3.8",
"Topic :: Scientific/Engineering :: Physics"
],
"version": "0.3.0"
},
"aiida_version": null,
"entry_points": {
"aiida.calculations": {
"tbmodels.eigenvals": "aiida_tbmodels.calculations.eigenvals:EigenvalsCalculation",
"tbmodels.parse": "aiida_tbmodels.calculations.parse:ParseCalculation",
"tbmodels.slice": "aiida_tbmodels.calculations.slice:SliceCalculation",
"tbmodels.symmetrize": "aiida_tbmodels.calculations.symmetrize:SymmetrizeCalculation"
},
"aiida.parsers": {
"tbmodels.model": "aiida_tbmodels.parsers.model:ModelParser"
}
},
"commits_count": 0,
"development_status": "alpha",
"errors": [
"E001: Failed to install plugin aiida-tbmodelsCollecting aiida-tbmodels\n Downloading aiida-tbmodels-0.3.0.tar.gz (8.8 kB)\n Preparing metadata (setup.py): started\n Preparing metadata (setup.py): finished with status 'error'\n error: subprocess-exited-with-error\n \n \u00d7 python setup.py egg_info did not run successfully.\n \u2502 exit code: 1\n \u2570\u2500> [20 lines of output]\n /opt/conda/lib/python3.10/site-packages/setuptools/__init__.py:80: _DeprecatedInstaller: setuptools.installer and fetch_build_eggs are deprecated.\n !!\n \n ********************************************************************************\n Requirements should be satisfied by a PEP 517 installer.\n If you are using pip, you can try `pip install --use-pep517`.\n ********************************************************************************\n \n !!\n dist.fetch_build_eggs(dist.setup_requires)\n [ REENTRY ] registering entry points with reentry...\n [ REENTRY ] ... registered to /home/aiida/.config/reentry/data/5d9e5327e684dbfa000493a11d0110f0abb5242e20a9b88369b9910dfe0d9564\n [ REENTRY ] Following entrypoints were registered\n \n aiida-tbmodels -> {'aiida.calculations': {'tbmodels.eigenvals': 'tbmodels.eigenvals = aiida_tbmodels.calculations.eigenvals:EigenvalsCalculation', 'tbmodels.parse': 'tbmodels.parse = aiida_tbmodels.calculations.parse:ParseCalculation', 'tbmodels.slice': 'tbmodels.slice = aiida_tbmodels.calculations.slice:SliceCalculation', 'tbmodels.symmetrize': 'tbmodels.symmetrize = aiida_tbmodels.calculations.symmetrize:SymmetrizeCalculation'}, 'aiida.parsers': {'tbmodels.model': 'tbmodels.model = aiida_tbmodels.parsers.model:ModelParser'}}\n [ REENTRY ] Current entry point map at /home/aiida/.config/reentry/data/5d9e5327e684dbfa000493a11d0110f0abb5242e20a9b88369b9910dfe0d9564:\n aiida-tbmodels -> {'aiida.calculations': {'tbmodels.eigenvals': 'tbmodels.eigenvals = aiida_tbmodels.calculations.eigenvals:EigenvalsCalculation', 'tbmodels.parse': 'tbmodels.parse = aiida_tbmodels.calculations.parse:ParseCalculation', 'tbmodels.slice': 'tbmodels.slice = aiida_tbmodels.calculations.slice:SliceCalculation', 'tbmodels.symmetrize': 'tbmodels.symmetrize = aiida_tbmodels.calculations.symmetrize:SymmetrizeCalculation'}, 'aiida.parsers': {'tbmodels.model': 'tbmodels.model = aiida_tbmodels.parsers.model:ModelParser'}}\n error in aiida-tbmodels setup command: 'install_requires' must be a string or list of strings containing valid project/version requirement specifiers; Expected end or semicolon (after version specifier)\n aiida-core>=1.1.0<2.0.0\n ~~~~~~~^\n [end of output]\n \n note: This error originates from a subprocess, and is likely not a problem with pip.\nerror: metadata-generation-failed\n\n\u00d7 Encountered error while generating package metadata.\n\u2570\u2500> See above for output.\n\nnote: This is an issue with the package mentioned above, not pip.\nhint: See above for details.\n"
],
"warnings": [
"W019: No bdist_wheel available for PyPI release.",
"W002: AiiDA version not found"
],
"summaryinfo": [
{
"colorclass": "blue",
"text": "Calculations",
"count": 4
},
{
"colorclass": "brown",
"text": "Parsers",
"count": 1
}
],
"pip_install_cmd": "pip install aiida-tbmodels",
"is_installable": "False"
},
"aiida-tcod": {
"code_home": "https://github.com/aiidateam/aiida-tcod",
"development_status": "beta",
"entry_point_prefix": "tcod",
"pip_url": "git+https://github.com/aiidateam/aiida-tcod",
"name": "aiida-tcod",
"package_name": "aiida_tcod",
"hosted_on": "github.com",
"metadata": {
"author": "The AiiDA team",
"author_email": "developers@aiida.net",
"version": "0.1.0a0",
"description": "AiiDA plugin to interact with the TCOD",
"classifiers": [
"Programming Language :: Python"
]
},
"aiida_version": ">=1.0.0b1",
"entry_points": {
"aiida.tools.dbexporters": {
"tcod": "aiida.tools.dbexporters.tcod"
}
},
"commits_count": 0,
"errors": [],
"warnings": [
"W003: Missing classifier 'Framework :: AiiDA'",
"W006: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead."
],
"summaryinfo": [
{
"colorclass": "orange",
"text": "Other (Database Exporters)",
"count": 1
}
],
"pip_install_cmd": "pip install git+https://github.com/aiidateam/aiida-tcod",
"is_installable": "True"
},
"aiida-uppasd": {
"code_home": "https://github.com/uppasd/aiida-uppasd",
"documentation_url": "https://github.com/uppasd/aiida-uppasd/blob/master/README.md",
"entry_point_prefix": "uppasd",
"pip_url": "git+https://github.com/unkcpz/aiida-uppasd",
"name": "aiida-uppasd",
"package_name": "aiida_uppasd",
"hosted_on": "github.com",
"metadata": {
"author": "Qichen Xu, Anders Bergman, Anna Delin, Jonathan Chico",
"author_email": "qichenx@kth.se",
"version": "0.1.0",
"description": "Interface for UppASD and AiiDA",
"classifiers": [
"Programming Language :: Python",
"Intended Audience :: Science/Research",
"License :: OSI Approved :: MIT License",
"Natural Language :: English",
"Framework :: AiiDA"
]
},
"aiida_version": ">=1.1.0,<2.0.0",
"entry_points": {
"aiida.calculations": {
"UppASD_core_calculations": "UppASD_AiiDA.calculations.core_calcs:UppASD"
},
"aiida.parsers": {
"UppASD_core_parsers": "UppASD_AiiDA.parsers.core_parser:SpinDynamic_core_parser"
}
},
"commits_count": 0,
"development_status": "planning",
"errors": [],
"warnings": [
"W010: Entry point 'UppASD_core_calculations' does not start with prefix 'uppasd.'",
"W010: Entry point 'UppASD_core_parsers' does not start with prefix 'uppasd.'"
],
"summaryinfo": [
{
"colorclass": "blue",
"text": "Calculations",
"count": 1
},
{
"colorclass": "brown",
"text": "Parsers",
"count": 1
}
],
"pip_install_cmd": "pip install git+https://github.com/unkcpz/aiida-uppasd"
},
"aiida-vasp": {
"code_home": "https://github.com/aiida-vasp/aiida-vasp",
"documentation_url": "https://aiida-vasp.readthedocs.io/",
"entry_point_prefix": "vasp",
"pip_url": "aiida-vasp",
"plugin_info": "https://raw.githubusercontent.com/aiida-vasp/aiida-vasp/master/setup.json",
"name": "aiida-vasp",
"package_name": "aiida_vasp",
"hosted_on": "github.com",
"metadata": {
"release_date": "2026-06-18",
"description": "AiiDA plugin for running VASP calculations and workflows.",
"author_email": "Espen Flage-Larsen ",
"classifiers": [
"Development Status :: 5 - Production/Stable",
"Environment :: Plugins",
"Framework :: AiiDA",
"Intended Audience :: Science/Research",
"License :: OSI Approved :: MIT License",
"Natural Language :: English",
"Programming Language :: Python",
"Programming Language :: Python :: 3.10",
"Programming Language :: Python :: 3.11",
"Programming Language :: Python :: 3.12",
"Topic :: Scientific/Engineering :: Chemistry",
"Topic :: Scientific/Engineering :: Physics"
],
"version": "5.1.0"
},
"aiida_version": ">=2.6",
"entry_points": {
"aiida.calculations": {
"vasp.immigrant": "aiida_vasp.calcs.immigrant:VaspImmigrant",
"vasp.neb": "aiida_vasp.calcs.neb:VaspNEBCalculation",
"vasp.vasp": "aiida_vasp.calcs.vasp:VaspCalculation",
"vasp.vasp2w90": "aiida_vasp.calcs.vasp2w90:Vasp2w90Calculation"
},
"aiida.calculations.monitors": {
"vasp.loop_time": "aiida_vasp.calcs.monitors:monitor_loop_time",
"vasp.stdout": "aiida_vasp.calcs.monitors:monitor_stdout"
},
"aiida.data": {
"vasp.archive": "aiida_vasp.data.archive:ArchiveData",
"vasp.chargedensity": "aiida_vasp.data.chargedensity:ChargedensityData",
"vasp.potcar": "aiida_vasp.data.potcar:PotcarData",
"vasp.potcar_file": "aiida_vasp.data.potcar:PotcarFileData",
"vasp.wavefun": "aiida_vasp.data.wavefun:WavefunData"
},
"aiida.groups": {
"vasp.potcar": "aiida_vasp.data.potcar:PotcarGroup"
},
"aiida.parsers": {
"vasp.neb": "aiida_vasp.parsers.neb:NebParser",
"vasp.vasp": "aiida_vasp.parsers.vasp:VaspParser"
},
"aiida.workflows": {
"vasp.bands": "aiida_vasp.workchains.v2.bands:VaspBandsWorkChain",
"vasp.converge": "aiida_vasp.workchains.v2.converge:VaspConvergenceWorkChain",
"vasp.hybrid_bands": "aiida_vasp.workchains.v2.bands:VaspHybridBandsWorkChain",
"vasp.neb": "aiida_vasp.workchains.v2.neb:VaspNEBWorkChain",
"vasp.relax": "aiida_vasp.workchains.v2.relax:VaspRelaxWorkChain",
"vasp.v2.bands": "aiida_vasp.workchains.v2.bands:VaspBandsWorkChain",
"vasp.v2.converge": "aiida_vasp.workchains.v2.converge:VaspConvergenceWorkChain",
"vasp.v2.hybrid_bands": "aiida_vasp.workchains.v2.bands:VaspHybridBandsWorkChain",
"vasp.v2.relax": "aiida_vasp.workchains.v2.relax:VaspRelaxWorkChain",
"vasp.v2.vasp": "aiida_vasp.workchains.v2.vasp:VaspWorkChain",
"vasp.vasp": "aiida_vasp.workchains.v2.vasp:VaspWorkChain"
},
"console_scripts": {
"aiida-vasp": "aiida_vasp.commands:cmd_aiida_vasp",
"dryrun-vasp": "aiida_vasp.commands.dryrun_vasp:cmd_dryrun_vasp",
"mock-vasp": "aiida_vasp.commands.mock_vasp:mock_vasp",
"mock-vasp-loose": "aiida_vasp.commands.mock_vasp:mock_vasp_loose"
}
},
"commits_count": 100,
"development_status": "stable",
"errors": [
"E003: Failed to fetch entry point metadata for package aiida_vaspTraceback (most recent call last):\n File \"/tmp/scripts/./bin/analyze_entrypoints.py\", line 196, in \n cli() # pylint: disable=no-value-for-parameter\n File \"/opt/conda/lib/python3.10/site-packages/click/core.py\", line 1157, in __call__\n return self.main(*args, **kwargs)\n File \"/opt/conda/lib/python3.10/site-packages/click/core.py\", line 1078, in main\n rv = self.invoke(ctx)\n File \"/opt/conda/lib/python3.10/site-packages/click/core.py\", line 1434, in invoke\n return ctx.invoke(self.callback, **ctx.params)\n File \"/opt/conda/lib/python3.10/site-packages/click/core.py\", line 783, in invoke\n return __callback(*args, **kwargs)\n File \"/tmp/scripts/./bin/analyze_entrypoints.py\", line 186, in cli\n result[ep_group] = document_entry_point_group(ep_group)\n File \"/tmp/scripts/./bin/analyze_entrypoints.py\", line 75, in document_entry_point_group\n process_info = document_entry_point(entry_point_group, entry_point)\n File \"/tmp/scripts/./bin/analyze_entrypoints.py\", line 94, in document_entry_point\n plugin = load_entry_point(entry_point_group, entry_point)\n File \"/opt/conda/lib/python3.10/site-packages/aiida/plugins/entry_point.py\", line 278, in load_entry_point\n loaded_entry_point = entry_point.load()\n File \"/opt/conda/lib/python3.10/site-packages/importlib_metadata/__init__.py\", line 213, in load\n return functools.reduce(getattr, attrs, module)\nAttributeError: module 'aiida_vasp.calcs.immigrant' has no attribute 'VaspImmigrant'\n
"
],
"warnings": [],
"summaryinfo": [
{
"colorclass": "blue",
"text": "Calculations",
"count": 4
},
{
"colorclass": "brown",
"text": "Parsers",
"count": 2
},
{
"colorclass": "red",
"text": "Data",
"count": 5
},
{
"colorclass": "green",
"text": "Workflows",
"count": 11
},
{
"colorclass": "purple",
"text": "Console scripts",
"count": 4
},
{
"colorclass": "orange",
"text": "Other (Calculations monitors, Groups)",
"count": 3
}
],
"pip_install_cmd": "pip install aiida-vasp",
"is_installable": "True"
},
"aiida-vibroscopy": {
"entry_point_prefix": "vibroscopy",
"plugin_info": "https://raw.githubusercontent.com/bastonero/aiida-vibroscopy/main/pyproject.toml",
"code_home": "https://github.com/bastonero/aiida-vibroscopy",
"version_file": "https://raw.githubusercontent.com/bastonero/aiida-vibroscopy/main/src/aiida_vibroscopy/__init__.py",
"pip_url": "aiida-vibroscopy",
"documentation_url": "https://aiida-vibroscopy.readthedocs.io/en/latest/",
"name": "aiida-vibroscopy",
"package_name": "aiida_vibroscopy",
"hosted_on": "github.com",
"metadata": {
"release_date": "2026-03-24",
"description": "AiiDA plugin for vibrational spectoscopy using Quantum ESPRESSO.",
"author_email": "Lorenzo Bastonero ",
"classifiers": [
"Development Status :: 5 - Production/Stable",
"Framework :: AiiDA",
"License :: Other/Proprietary License",
"Operating System :: MacOS :: MacOS X",
"Operating System :: POSIX :: Linux",
"Programming Language :: Python",
"Programming Language :: Python :: 3.10",
"Programming Language :: Python :: 3.11",
"Programming Language :: Python :: 3.12",
"Programming Language :: Python :: 3.13",
"Programming Language :: Python :: 3.14"
],
"version": "1.5.0"
},
"aiida_version": ">=2.8,<3.0",
"entry_points": {
"aiida.data": {
"vibroscopy.fp": "aiida_vibroscopy.data.vibro_fp:VibrationalFrozenPhononData",
"vibroscopy.vibrational": "aiida_vibroscopy.data.vibro_lr:VibrationalData"
},
"aiida.workflows": {
"vibroscopy.dielectric": "aiida_vibroscopy.workflows.dielectric.base:DielectricWorkChain",
"vibroscopy.dielectric.numerical_derivatives": "aiida_vibroscopy.workflows.dielectric.numerical_derivatives:NumericalDerivativesWorkChain",
"vibroscopy.phonons.harmonic": "aiida_vibroscopy.workflows.phonons.harmonic:HarmonicWorkChain",
"vibroscopy.phonons.phonon": "aiida_vibroscopy.workflows.phonons.base:PhononWorkChain",
"vibroscopy.spectra.intensities_average": "aiida_vibroscopy.workflows.spectra.intensities_average:IntensitiesAverageWorkChain",
"vibroscopy.spectra.iraman": "aiida_vibroscopy.workflows.spectra.iraman:IRamanSpectraWorkChain"
},
"console_scripts": {
"aiida-vibroscopy": "aiida_vibroscopy.cli:cmd_root"
}
},
"commits_count": 12,
"development_status": "stable",
"errors": [],
"warnings": [],
"summaryinfo": [
{
"colorclass": "red",
"text": "Data",
"count": 2
},
{
"colorclass": "green",
"text": "Workflows",
"count": 6
},
{
"colorclass": "purple",
"text": "Console scripts",
"count": 1
}
],
"pip_install_cmd": "pip install aiida-vibroscopy",
"is_installable": "True"
},
"aiida-wannier90": {
"code_home": "https://github.com/aiidateam/aiida-wannier90",
"documentation_url": "https://aiida-wannier90.readthedocs.io/",
"entry_point_prefix": "wannier90",
"pip_url": "aiida-wannier90",
"plugin_info": "https://raw.github.com/aiidateam/aiida-wannier90/master/setup.json",
"name": "aiida-wannier90",
"package_name": "aiida_wannier90",
"hosted_on": "github.com",
"metadata": {
"release_date": "2024-05-10",
"description": "AiiDA Plugin for the Wannier90 code",
"author": "Junfeng Qiao, Dominik Gresch, Antimo Marrazzo, Daniel Marchand, Giovanni Pizzi, Norma Rivano, The AiiDA team",
"classifiers": [
"Development Status :: 5 - Production/Stable",
"Environment :: Plugins",
"Framework :: AiiDA",
"Intended Audience :: Science/Research",
"License :: OSI Approved :: MIT License",
"Natural Language :: English",
"Operating System :: MacOS :: MacOS X",
"Operating System :: POSIX :: Linux",
"Programming Language :: Python",
"Programming Language :: Python :: 3.10",
"Programming Language :: Python :: 3.11",
"Programming Language :: Python :: 3.12",
"Programming Language :: Python :: 3.9",
"Topic :: Scientific/Engineering :: Physics"
],
"version": "2.2.0"
},
"aiida_version": ">=2.0,<3",
"entry_points": {
"aiida.calculations": {
"wannier90.postw90": {
"description": [
"Plugin for Wannier90.",
"",
" Wannier90 is a code for computing maximally-localized Wannier functions.",
" See http://www.wannier.org/ for more details."
],
"spec": {
"inputs": [
{
"name": "parameters",
"required": true,
"valid_types": "Dict",
"info": "Input parameters for the Wannier90 code"
},
{
"name": "parent_folder",
"required": true,
"valid_types": "RemoteData",
"info": "Get input files (``.amn``, ``.mmn``, ...) from a class ``RemoteData`` possibly stored in a remote computer."
},
{
"name": "structure",
"required": true,
"valid_types": "StructureData",
"info": "input crystal structure"
},
{
"name": "bands_kpoints",
"required": false,
"valid_types": "KpointsData, NoneType",
"info": "A list of k-points along a path to be used for bands interpolation; it should contain `labels`. Specify either this or `kpoint_path`."
},
{
"name": "clean_workdir",
"required": false,
"valid_types": "Bool",
"info": "If `True`, work directories of all called calculation jobs will be cleaned at the end of execution."
},
{
"name": "code",
"required": false,
"valid_types": "AbstractCode, NoneType",
"info": "The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."
},
{
"name": "kpoint_path",
"required": false,
"valid_types": "Dict, NoneType",
"info": "Description of the k-points path to be used for bands interpolation; it should contain two properties: a list ``path`` of length-2 tuples with the labels of the endpoints of the path; and a dictionary ``point_coords`` giving the scaled coordinates for each high-symmetry endpoint."
},
{
"name": "kpoints",
"required": false,
"valid_types": "KpointsData, NoneType",
"info": "k-point mesh used in the NSCF calculation."
},
{
"name": "metadata",
"required": false,
"valid_types": "",
"info": ""
},
{
"name": "monitors",
"required": false,
"valid_types": "Dict",
"info": "Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."
},
{
"name": "projections",
"required": false,
"valid_types": "OrbitalData, Dict, List, NoneType",
"info": "Starting projections for the Wannierisation procedure."
},
{
"name": "remote_folder",
"required": false,
"valid_types": "RemoteData, NoneType",
"info": "Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."
},
{
"name": "settings",
"required": false,
"valid_types": "Dict, NoneType",
"info": "Additional settings to manage the Wannier90 calculation."
}
],
"outputs": [
{
"name": "boltzwann",
"required": true,
"valid_types": "",
"info": ""
},
{
"name": "output_parameters",
"required": true,
"valid_types": "Dict",
"info": "The ``output_parameters`` output node of the successful calculation."
},
{
"name": "remote_folder",
"required": true,
"valid_types": "RemoteData",
"info": "Input files necessary to run the process will be stored in this folder node."
},
{
"name": "retrieved",
"required": true,
"valid_types": "FolderData",
"info": "Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."
},
{
"name": "interpolated_bands",
"required": false,
"valid_types": "BandsData",
"info": "The interpolated band structure by Wannier90 (if any)."
},
{
"name": "remote_stash",
"required": false,
"valid_types": "RemoteStashData",
"info": "Contents of the `stash.source_list` option are stored in this remote folder after job completion."
}
],
"exit_codes": [
{
"status": 1,
"message": "The process has failed with an unspecified error."
},
{
"status": 2,
"message": "The process failed with legacy failure mode."
},
{
"status": 10,
"message": "The process returned an invalid output."
},
{
"status": 11,
"message": "The process did not register a required output."
},
{
"status": 110,
"message": "The job ran out of memory."
},
{
"status": 120,
"message": "The job ran out of walltime."
},
{
"status": 131,
"message": "The specified account is invalid."
},
{
"status": 140,
"message": "The node running the job failed."
},
{
"status": 150,
"message": "{message}"
},
{
"status": 200,
"message": "The retrieved folder data node could not be accessed."
},
{
"status": 210,
"message": "The retrieved folder did not contain the required stdout output file."
},
{
"status": 300,
"message": "A Wannier90 error file (.werr) has been found."
},
{
"status": 400,
"message": "The string \"Exiting...\" has been found in the Wannier90 output (some partial output might have been parsed)."
},
{
"status": 401,
"message": "An error related to bvectors has been found in the Wannier90 output."
},
{
"status": 402,
"message": "Energy window contains fewer states than number of target WFs."
},
{
"status": 403,
"message": "Error plotting Wanier functions in cube format."
},
{
"status": 404,
"message": "The stdout output file was incomplete probably because the calculation got interrupted."
},
{
"status": 405,
"message": "Some output files were missing probably because the calculation got interrupted."
},
{
"status": 406,
"message": "The retrieved temporary folder could not be accessed."
}
]
},
"class": "aiida_wannier90.calculations:Postw90Calculation"
},
"wannier90.wannier90": {
"description": [
"Plugin for Wannier90.",
"",
" Wannier90 is a code for computing maximally-localized Wannier functions.",
" See http://www.wannier.org/ for more details."
],
"spec": {
"inputs": [
{
"name": "kpoints",
"required": true,
"valid_types": "KpointsData",
"info": "k-point mesh used in the NSCF calculation."
},
{
"name": "parameters",
"required": true,
"valid_types": "Dict",
"info": "Input parameters for the Wannier90 code"
},
{
"name": "structure",
"required": true,
"valid_types": "StructureData",
"info": "input crystal structure"
},
{
"name": "bands_kpoints",
"required": false,
"valid_types": "KpointsData, NoneType",
"info": "A list of k-points along a path to be used for bands interpolation; it should contain `labels`. Specify either this or `kpoint_path`."
},
{
"name": "code",
"required": false,
"valid_types": "AbstractCode, NoneType",
"info": "The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."
},
{
"name": "kpoint_path",
"required": false,
"valid_types": "Dict, NoneType",
"info": "Description of the k-points path to be used for bands interpolation; it should contain two properties: a list ``path`` of length-2 tuples with the labels of the endpoints of the path; and a dictionary ``point_coords`` giving the scaled coordinates for each high-symmetry endpoint."
},
{
"name": "local_input_folder",
"required": false,
"valid_types": "FolderData, NoneType",
"info": "Get input files (``.amn``, ``.mmn``, ...) from a class ``FolderData`` stored in the AiiDA repository."
},
{
"name": "metadata",
"required": false,
"valid_types": "",
"info": ""
},
{
"name": "monitors",
"required": false,
"valid_types": "Dict",
"info": "Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."
},
{
"name": "projections",
"required": false,
"valid_types": "OrbitalData, Dict, List, NoneType",
"info": "Starting projections for the Wannierisation procedure."
},
{
"name": "remote_folder",
"required": false,
"valid_types": "RemoteData, NoneType",
"info": "Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."
},
{
"name": "remote_input_folder",
"required": false,
"valid_types": "RemoteData, NoneType",
"info": "Get input files (``.amn``, ``.mmn``, ...) from a class ``RemoteData`` possibly stored in a remote computer."
},
{
"name": "settings",
"required": false,
"valid_types": "Dict, NoneType",
"info": "Additional settings to manage the Wannier90 calculation."
}
],
"outputs": [
{
"name": "output_parameters",
"required": true,
"valid_types": "Dict",
"info": "The ``output_parameters`` output node of the successful calculation."
},
{
"name": "remote_folder",
"required": true,
"valid_types": "RemoteData",
"info": "Input files necessary to run the process will be stored in this folder node."
},
{
"name": "retrieved",
"required": true,
"valid_types": "FolderData",
"info": "Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."
},
{
"name": "interpolated_bands",
"required": false,
"valid_types": "BandsData",
"info": "The interpolated band structure by Wannier90 (if any)."
},
{
"name": "nnkp_file",
"required": false,
"valid_types": "SinglefileData",
"info": "The ``.nnkp`` file, produced only in -pp (postproc) mode."
},
{
"name": "remote_stash",
"required": false,
"valid_types": "RemoteStashData",
"info": "Contents of the `stash.source_list` option are stored in this remote folder after job completion."
}
],
"exit_codes": [
{
"status": 1,
"message": "The process has failed with an unspecified error."
},
{
"status": 2,
"message": "The process failed with legacy failure mode."
},
{
"status": 10,
"message": "The process returned an invalid output."
},
{
"status": 11,
"message": "The process did not register a required output."
},
{
"status": 110,
"message": "The job ran out of memory."
},
{
"status": 120,
"message": "The job ran out of walltime."
},
{
"status": 131,
"message": "The specified account is invalid."
},
{
"status": 140,
"message": "The node running the job failed."
},
{
"status": 150,
"message": "{message}"
},
{
"status": 200,
"message": "The retrieved folder data node could not be accessed."
},
{
"status": 210,
"message": "The retrieved folder did not contain the required stdout output file."
},
{
"status": 300,
"message": "A Wannier90 error file (.werr) has been found."
},
{
"status": 400,
"message": "The string \"Exiting...\" has been found in the Wannier90 output (some partial output might have been parsed)."
},
{
"status": 401,
"message": "An error related to bvectors has been found in the Wannier90 output."
},
{
"status": 402,
"message": "Energy window contains fewer states than number of target WFs."
},
{
"status": 403,
"message": "Error plotting Wanier functions in cube format."
},
{
"status": 404,
"message": "The stdout output file was incomplete probably because the calculation got interrupted."
}
]
},
"class": "aiida_wannier90.calculations:Wannier90Calculation"
}
},
"aiida.parsers": {
"wannier90.postw90": "aiida_wannier90.parsers:Postw90Parser",
"wannier90.wannier90": "aiida_wannier90.parsers:Wannier90Parser"
},
"aiida.workflows": {
"wannier90.minimal": {
"description": [
"Workchain to run a full stack of Quantum ESPRESSO + Wannier90 for GaAs.",
"",
" Note that this is mostly to be used as an example, as there is no",
" error checking and runs directly Quantum ESPRESSO calculations rather",
" than the base workflows."
],
"spec": {
"inputs": [
{
"name": "kpoint_path",
"required": true,
"valid_types": "Dict",
"info": "The kpoints path for the NSCF run and Wannierisation."
},
{
"name": "kpoints_nscf",
"required": true,
"valid_types": "KpointsData",
"info": "The kpoints for the NSCF run and Wannierisation."
},
{
"name": "kpoints_scf",
"required": true,
"valid_types": "KpointsData",
"info": "The kpoints for the SCF run."
},
{
"name": "projections",
"required": true,
"valid_types": "OrbitalData",
"info": "The projections for the Wannierisation."
},
{
"name": "pseudo_family",
"required": true,
"valid_types": "Str",
"info": "The name of a pseudopotential family to use."
},
{
"name": "pw2wannier90_code",
"required": true,
"valid_types": "Code",
"info": "The `pw2wannier90.x` code to use for the `Pw2Wannier90Calculation`s."
},
{
"name": "pw_code",
"required": true,
"valid_types": "Code",
"info": "The `pw.x` code to use for the `PwCalculation`s."
},
{
"name": "structure",
"required": true,
"valid_types": "StructureData",
"info": "The input structure."
},
{
"name": "wannier_code",
"required": true,
"valid_types": "Code",
"info": "The `wannier90.x` code to use for the `Wannier90Calculation`s."
},
{
"name": "max_wallclock_seconds",
"required": false,
"valid_types": "Int, NoneType",
"info": "Maximum wallclock time in seconds"
},
{
"name": "metadata",
"required": false,
"valid_types": "",
"info": ""
},
{
"name": "num_machines",
"required": false,
"valid_types": "Int, NoneType",
"info": "The number of machines (nodes) to use"
}
],
"outputs": [
{
"name": "matrices_folder",
"required": true,
"valid_types": "FolderData",
"info": ""
},
{
"name": "nnkp_file",
"required": true,
"valid_types": "SinglefileData",
"info": ""
},
{
"name": "nscf_output",
"required": true,
"valid_types": "Dict",
"info": ""
},
{
"name": "p2wannier_output",
"required": true,
"valid_types": "Dict",
"info": ""
},
{
"name": "pw2wan_remote_folder",
"required": true,
"valid_types": "RemoteData",
"info": ""
},
{
"name": "scf_output",
"required": true,
"valid_types": "Dict",
"info": ""
},
{
"name": "wannier_bands",
"required": true,
"valid_types": "BandsData",
"info": ""
}
],
"exit_codes": [
{
"status": 1,
"message": "The process has failed with an unspecified error."
},
{
"status": 2,
"message": "The process failed with legacy failure mode."
},
{
"status": 10,
"message": "The process returned an invalid output."
},
{
"status": 11,
"message": "The process did not register a required output."
}
]
},
"class": "aiida_wannier90.workflows.minimal:MinimalW90WorkChain"
}
}
},
"commits_count": 0,
"development_status": "stable",
"errors": [],
"warnings": [],
"summaryinfo": [
{
"colorclass": "blue",
"text": "Calculations",
"count": 2
},
{
"colorclass": "brown",
"text": "Parsers",
"count": 2
},
{
"colorclass": "green",
"text": "Workflows",
"count": 1
}
],
"pip_install_cmd": "pip install aiida-wannier90",
"is_installable": "True"
},
"aiida-wannier90-workflows": {
"code_home": "https://github.com/aiidateam/aiida-wannier90-workflows",
"development_status": "stable",
"entry_point_prefix": "wannier90_workflows",
"pip_url": "aiida-wannier90-workflows",
"plugin_info": "https://raw.github.com/aiidateam/aiida-wannier90-workflows/master/setup.json",
"name": "aiida-wannier90-workflows",
"package_name": "aiida_wannier90_workflows",
"hosted_on": "github.com",
"metadata": {
"release_date": "2026-05-08",
"description": "Advanced AiiDA workflows for Wannier90",
"author_email": "The AiiDA team ",
"classifiers": [
"Development Status :: 5 - Production/Stable",
"Environment :: Plugins",
"Framework :: AiiDA",
"Intended Audience :: Science/Research",
"License :: Free To Use But Restricted",
"Natural Language :: English",
"Operating System :: MacOS :: MacOS X",
"Operating System :: POSIX :: Linux",
"Programming Language :: Python",
"Programming Language :: Python :: 3.10",
"Programming Language :: Python :: 3.11",
"Programming Language :: Python :: 3.12",
"Programming Language :: Python :: 3.9",
"Topic :: Scientific/Engineering :: Physics"
],
"version": "2.7.1"
},
"aiida_version": ">=2.5,<3.0",
"entry_points": {
"aiida.calculations": {
"wannier90_workflows.split": {
"description": [
"AiiDA calculation plugin wrapping the split AMN/MMN/EIG script."
],
"spec": {
"inputs": [
{
"name": "num_val",
"required": true,
"valid_types": "Int",
"info": "Number of valence WFs."
},
{
"name": "code",
"required": false,
"valid_types": "AbstractCode, NoneType",
"info": "The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."
},
{
"name": "metadata",
"required": false,
"valid_types": "",
"info": ""
},
{
"name": "monitors",
"required": false,
"valid_types": "Dict",
"info": "Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."
},
{
"name": "parent_folder",
"required": false,
"valid_types": "RemoteData, NoneType",
"info": "Remote folder containing win/amn/mmn/eig/unk files."
},
{
"name": "remote_folder",
"required": false,
"valid_types": "RemoteData, NoneType",
"info": "Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."
},
{
"name": "rotate_unk",
"required": false,
"valid_types": "Bool",
"info": "Number of valence WFs."
}
],
"outputs": [
{
"name": "output_parameters",
"required": true,
"valid_types": "Dict",
"info": "Output parameters."
},
{
"name": "remote_folder",
"required": true,
"valid_types": "RemoteData",
"info": "Input files necessary to run the process will be stored in this folder node."
},
{
"name": "remote_folder_cond",
"required": true,
"valid_types": "RemoteData",
"info": "Remote folder for conduction."
},
{
"name": "remote_folder_val",
"required": true,
"valid_types": "RemoteData",
"info": "Remote folder for valence."
},
{
"name": "retrieved",
"required": true,
"valid_types": "FolderData",
"info": "Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."
},
{
"name": "remote_stash",
"required": false,
"valid_types": "RemoteStashData",
"info": "Contents of the `stash.source_list` option are stored in this remote folder after job completion."
}
],
"exit_codes": [
{
"status": 1,
"message": "The process has failed with an unspecified error."
},
{
"status": 2,
"message": "The process failed with legacy failure mode."
},
{
"status": 10,
"message": "The process returned an invalid output."
},
{
"status": 11,
"message": "The process did not register a required output."
},
{
"status": 100,
"message": "The process did not have the required `retrieved` output."
},
{
"status": 110,
"message": "The job ran out of memory."
},
{
"status": 120,
"message": "The job ran out of walltime."
},
{
"status": 131,
"message": "The specified account is invalid."
},
{
"status": 140,
"message": "The node running the job failed."
},
{
"status": 150,
"message": "{message}"
},
{
"status": 300,
"message": "Calculation did not produce all expected output files."
},
{
"status": 301,
"message": "The retrieved temporary folder could not be accessed."
}
]
},
"class": "aiida_wannier90_workflows.calculations.split:Wannier90SplitCalculation"
}
},
"aiida.data": {
"wannier90_workflows.MagneticStructureData": "aiida_wannier90_workflows.data.structure:MagneticStructureData"
},
"aiida.parsers": {
"wannier90_workflows.split": "aiida_wannier90_workflows.parsers.split:Wannier90SplitParser"
},
"aiida.workflows": {
"wannier90_workflows.bands": "aiida_wannier90_workflows.workflows.bands:Wannier90BandsWorkChain",
"wannier90_workflows.base.open_grid": "aiida_wannier90_workflows.workflows.base.open_grid:OpenGridBaseWorkChain",
"wannier90_workflows.base.projwfc": "aiida_wannier90_workflows.workflows.base.projwfc:ProjwfcBaseWorkChain",
"wannier90_workflows.base.pw2wannier90": "aiida_wannier90_workflows.workflows.base.pw2wannier90:Pw2wannier90BaseWorkChain",
"wannier90_workflows.base.wannier90": "aiida_wannier90_workflows.workflows.base.wannier90:Wannier90BaseWorkChain",
"wannier90_workflows.open_grid": "aiida_wannier90_workflows.workflows.open_grid:Wannier90OpenGridWorkChain",
"wannier90_workflows.optimize": "aiida_wannier90_workflows.workflows.optimize:Wannier90OptimizeWorkChain",
"wannier90_workflows.projwfcbands": "aiida_wannier90_workflows.workflows.projwfcbands:ProjwfcBandsWorkChain",
"wannier90_workflows.split": "aiida_wannier90_workflows.workflows.split:Wannier90SplitWorkChain",
"wannier90_workflows.wannier90": "aiida_wannier90_workflows.workflows.wannier90:Wannier90WorkChain"
},
"console_scripts": {
"aiida-wannier90-workflows": "aiida_wannier90_workflows.cli:cmd_root"
}
},
"commits_count": 32,
"errors": [],
"warnings": [
"W006: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead."
],
"summaryinfo": [
{
"colorclass": "blue",
"text": "Calculations",
"count": 1
},
{
"colorclass": "brown",
"text": "Parsers",
"count": 1
},
{
"colorclass": "red",
"text": "Data",
"count": 1
},
{
"colorclass": "green",
"text": "Workflows",
"count": 10
},
{
"colorclass": "purple",
"text": "Console scripts",
"count": 1
}
],
"pip_install_cmd": "pip install aiida-wannier90-workflows",
"is_installable": "True"
},
"aiida-wien2k": {
"code_home": "https://github.com/rubel75/aiida-wien2k",
"entry_point_prefix": "wien2k",
"name": "aiida-wien2k",
"package_name": "aiida_wien2k",
"hosted_on": "github.com",
"metadata": {},
"aiida_version": null,
"entry_points": {},
"commits_count": 0,
"development_status": "planning",
"errors": [],
"warnings": [
"E001: Cannot fetch all data from PyPI and missing plugin_info key!",
"W002: AiiDA version not found"
],
"summaryinfo": [],
"pip_install_cmd": "See source code repository."
},
"aiida-yambo": {
"code_home": "https://github.com/yambo-code/yambo-aiida/",
"development_status": "stable",
"entry_point_prefix": "yambo",
"pip_url": "aiida-yambo",
"plugin_info": "https://raw.github.com/yambo-code/yambo-aiida/master/setup.json",
"name": "aiida-yambo",
"package_name": "aiida_yambo",
"hosted_on": "github.com",
"metadata": {
"release_date": "2020-11-05",
"description": "YAMBO plugin and workflows for AiiDA",
"author": "Miki Bonacci, Michael Atambo, Antimo Marrazzo, Prandini Gianluca",
"author_email": "miki.bonacci@unimore.it",
"license": "MIT",
"home_page": "https://github.com/yambo-code/yambo-aiida",
"classifiers": [
"Environment :: Plugins",
"Framework :: AiiDA",
"License :: OSI Approved :: MIT License",
"Programming Language :: Python",
"Topic :: Scientific/Engineering :: Physics"
],
"version": "1.3.0"
},
"aiida_version": ">=1.0.0a2",
"entry_points": {
"aiida.calculations": {
"yambo.yambo": {
"description": [
"AiiDA plugin for the Yambo code.",
" For more information, refer to http://www.yambo-code.org/",
" https://github.com/yambo-code/yambo-aiida and http://aiida-yambo.readthedocs.io/en/latest/"
],
"spec": {
"inputs": [
{
"name": "code",
"required": true,
"valid_types": "Code",
"info": "Use a main code for yambo calculation"
},
{
"name": "parameters",
"required": true,
"valid_types": "Dict",
"info": "Use a node that specifies the input parameters"
},
{
"name": "parent_folder",
"required": true,
"valid_types": "RemoteData",
"info": "Use a remote folder as parent folder (for \"restarts and similar\""
},
{
"name": "settings",
"required": true,
"valid_types": "Dict",
"info": "Use an additional node for special settings"
},
{
"name": "metadata",
"required": false,
"valid_types": "",
"info": ""
},
{
"name": "monitors",
"required": false,
"valid_types": "Dict",
"info": "Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."
},
{
"name": "precode_parameters",
"required": false,
"valid_types": "Dict, NoneType",
"info": "Use a node that specifies the input parameters for the yambo precode"
},
{
"name": "preprocessing_code",
"required": false,
"valid_types": "Code, NoneType",
"info": "Use a preprocessing code for starting yambo"
},
{
"name": "remote_folder",
"required": false,
"valid_types": "RemoteData, NoneType",
"info": "Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."
}
],
"outputs": [
{
"name": "output_parameters",
"required": true,
"valid_types": "Dict",
"info": "returns the output parameters"
},
{
"name": "remote_folder",
"required": true,
"valid_types": "RemoteData",
"info": "Input files necessary to run the process will be stored in this folder node."
},
{
"name": "retrieved",
"required": true,
"valid_types": "FolderData",
"info": "Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."
},
{
"name": "array_alpha",
"required": false,
"valid_types": "ArrayData",
"info": "returns the alpha array"
},
{
"name": "array_alpha_array",
"required": false,
"valid_types": "ArrayData",
"info": "returns the alpha array"
},
{
"name": "array_alpha_bands",
"required": false,
"valid_types": "ArrayData",
"info": "returns the alpha array bands"
},
{
"name": "array_eels",
"required": false,
"valid_types": "ArrayData",
"info": "returns the eels array"
},
{
"name": "array_eps",
"required": false,
"valid_types": "ArrayData",
"info": "returns the eps array"
},
{
"name": "array_ndb",
"required": false,
"valid_types": "ArrayData",
"info": "returns the array for ndb"
},
{
"name": "array_ndb_HFlocXC",
"required": false,
"valid_types": "ArrayData",
"info": "returns the array ndb for HFlocXC"
},
{
"name": "array_ndb_QP",
"required": false,
"valid_types": "ArrayData",
"info": "returns the array for ndbQP"
},
{
"name": "array_qp",
"required": false,
"valid_types": "ArrayData",
"info": "returns the quasiparticle array band structure"
},
{
"name": "bands_quasiparticle",
"required": false,
"valid_types": "BandsData",
"info": "returns the quasiparticle band structure"
},
{
"name": "remote_stash",
"required": false,
"valid_types": "RemoteStashData",
"info": "Contents of the `stash.source_list` option are stored in this remote folder after job completion."
}
],
"exit_codes": [
{
"status": 1,
"message": "The process has failed with an unspecified error."
},
{
"status": 2,
"message": "The process failed with legacy failure mode."
},
{
"status": 10,
"message": "The process returned an invalid output."
},
{
"status": 11,
"message": "The process did not register a required output."
},
{
"status": 110,
"message": "The job ran out of memory."
},
{
"status": 120,
"message": "The job ran out of walltime."
},
{
"status": 131,
"message": "The specified account is invalid."
},
{
"status": 140,
"message": "The node running the job failed."
},
{
"status": 150,
"message": "{message}"
},
{
"status": 300,
"message": "The retrieved folder data node could not be accessed."
},
{
"status": 301,
"message": "time exceeded the max walltime"
},
{
"status": 302,
"message": "failed calculation for some reason: could be a low number of conduction bands"
},
{
"status": 303,
"message": "Unexpected behavior of YamboFolder"
},
{
"status": 304,
"message": "parallelization error"
},
{
"status": 305,
"message": "memory issues"
}
]
},
"class": "aiida_yambo.calculations.yambo:YamboCalculation"
}
},
"aiida.data": {},
"aiida.parsers": {
"yambo.yambo": "aiida_yambo.parsers.parsers:YamboParser"
}
},
"commits_count": 0,
"errors": [],
"warnings": [
"W006: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead."
],
"summaryinfo": [
{
"colorclass": "blue",
"text": "Calculations",
"count": 1
},
{
"colorclass": "brown",
"text": "Parsers",
"count": 1
}
],
"pip_install_cmd": "pip install aiida-yambo",
"is_installable": "True"
},
"aiida-yambo-wannier90": {
"code_home": "https://github.com/aiidaplugins/aiida-yambo-wannier90",
"entry_point_prefix": "yambo_wannier90",
"pip_url": "aiida-yambo-wannier90",
"plugin_info": "https://raw.githubusercontent.com/aiidaplugins/aiida-yambo-wannier90/main/pyproject.toml",
"documentation_url": "https://aiida-yambo-wannier90.readthedocs.io/en/latest/",
"version_file": "https://raw.githubusercontent.com/aiidaplugins/aiida-yambo-wannier90/main/aiida_yambo_wannier90/__init__.py",
"name": "aiida-yambo-wannier90",
"package_name": "aiida_yambo_wannier90",
"hosted_on": "github.com",
"metadata": {
"release_date": "2022-07-06",
"description": "Plugin to combine Wannier90 interpolations with GW corrections computed by Yambo",
"author": "The AiiDA Team",
"classifiers": [
"Development Status :: 4 - Beta",
"Framework :: AiiDA",
"Intended Audience :: Science/Research",
"License :: OSI Approved :: MIT License",
"Natural Language :: English",
"Programming Language :: Python"
],
"version": "0.1.0b0"
},
"aiida_version": ">=1.6.4,<3",
"entry_points": {
"aiida.calculations": {
"yambo_wannier90.gw2wannier90": "aiida_yambo_wannier90.calculations.gw2wannier90:Gw2wannier90Calculation"
},
"aiida.parsers": {
"yambo_wannier90.gw2wannier90": "aiida_yambo_wannier90.parsers.gw2wannier90:Gw2wannier90Parser"
},
"aiida.workflows": {
"yambo_wannier90": "aiida_yambo_wannier90.workflows:YamboWannier90WorkChain"
},
"console_scripts": {
"aiida-yambo-wannier90": "aiida_yambo_wannier90.cli:cmd_root"
}
},
"commits_count": 0,
"development_status": "beta",
"errors": [
"E001: Failed to install plugin aiida-yambo-wannier90Collecting aiida-yambo-wannier90\n Downloading aiida_yambo_wannier90-0.1.0b0-py3-none-any.whl.metadata (3.4 kB)\nRequirement already satisfied: aiida-core<3,>=1.6.4 in /opt/conda/lib/python3.10/site-packages (from aiida-yambo-wannier90) (2.5.2)\nCollecting voluptuous (from aiida-yambo-wannier90)\n Downloading voluptuous-0.16.0-py3-none-any.whl.metadata (20 kB)\nCollecting aiida-yambo>=1.3.0 (from aiida-yambo-wannier90)\n Downloading aiida_yambo-1.3.0-py3-none-any.whl.metadata (1.1 kB)\nCollecting aiida-wannier90-workflows>=1.0.1 (from aiida-yambo-wannier90)\n Downloading aiida_wannier90_workflows-2.7.1-py3-none-any.whl.metadata (5.6 kB)\nRequirement already satisfied: alembic~=1.2 in /opt/conda/lib/python3.10/site-packages (from aiida-core<3,>=1.6.4->aiida-yambo-wannier90) (1.13.1)\nRequirement already satisfied: archive-path~=0.4.2 in /opt/conda/lib/python3.10/site-packages (from aiida-core<3,>=1.6.4->aiida-yambo-wannier90) (0.4.2)\nRequirement already satisfied: aio-pika~=6.6 in /opt/conda/lib/python3.10/site-packages (from aiida-core<3,>=1.6.4->aiida-yambo-wannier90) (6.8.1)\nRequirement already satisfied: circus~=0.18.0 in /opt/conda/lib/python3.10/site-packages (from aiida-core<3,>=1.6.4->aiida-yambo-wannier90) (0.18.0)\nRequirement already satisfied: click-spinner~=0.1.8 in /opt/conda/lib/python3.10/site-packages (from aiida-core<3,>=1.6.4->aiida-yambo-wannier90) (0.1.10)\nRequirement already satisfied: click~=8.1 in /opt/conda/lib/python3.10/site-packages (from aiida-core<3,>=1.6.4->aiida-yambo-wannier90) (8.1.7)\nRequirement already satisfied: disk-objectstore~=1.0 in /opt/conda/lib/python3.10/site-packages (from aiida-core<3,>=1.6.4->aiida-yambo-wannier90) (1.1.0)\nRequirement already satisfied: docstring-parser in /opt/conda/lib/python3.10/site-packages (from aiida-core<3,>=1.6.4->aiida-yambo-wannier90) (0.16)\nRequirement already satisfied: graphviz~=0.19 in /opt/conda/lib/python3.10/site-packages (from aiida-core<3,>=1.6.4->aiida-yambo-wannier90) (0.20.3)\nRequirement already satisfied: ipython>=7 in /opt/conda/lib/python3.10/site-packages (from aiida-core<3,>=1.6.4->aiida-yambo-wannier90) (8.25.0)\nRequirement already satisfied: jedi<0.19 in /opt/conda/lib/python3.10/site-packages (from aiida-core<3,>=1.6.4->aiida-yambo-wannier90) (0.18.2)\nRequirement already satisfied: jinja2~=3.0 in /opt/conda/lib/python3.10/site-packages (from aiida-core<3,>=1.6.4->aiida-yambo-wannier90) (3.1.4)\nRequirement already satisfied: kiwipy~=0.7.7 in /opt/conda/lib/python3.10/site-packages (from kiwipy[rmq]~=0.7.7->aiida-core<3,>=1.6.4->aiida-yambo-wannier90) (0.7.8)\nRequirement already satisfied: importlib-metadata~=6.0 in /opt/conda/lib/python3.10/site-packages (from aiida-core<3,>=1.6.4->aiida-yambo-wannier90) (6.11.0)\nRequirement already satisfied: numpy~=1.21 in /opt/conda/lib/python3.10/site-packages (from aiida-core<3,>=1.6.4->aiida-yambo-wannier90) (1.26.4)\nRequirement already satisfied: paramiko>=2.7.2,~=2.7 in /opt/conda/lib/python3.10/site-packages (from aiida-core<3,>=1.6.4->aiida-yambo-wannier90) (2.12.0)\nRequirement already satisfied: plumpy~=0.21.6 in /opt/conda/lib/python3.10/site-packages (from aiida-core<3,>=1.6.4->aiida-yambo-wannier90) (0.21.10)\nRequirement already satisfied: pgsu~=0.2.1 in /opt/conda/lib/python3.10/site-packages (from aiida-core<3,>=1.6.4->aiida-yambo-wannier90) (0.2.4)\nRequirement already satisfied: psutil~=5.6 in /opt/conda/lib/python3.10/site-packages (from aiida-core<3,>=1.6.4->aiida-yambo-wannier90) (5.9.8)\nRequirement already satisfied: psycopg2-binary~=2.8 in /opt/conda/lib/python3.10/site-packages (from aiida-core<3,>=1.6.4->aiida-yambo-wannier90) (2.9.9)\nRequirement already satisfied: pydantic~=2.4 in /opt/conda/lib/python3.10/site-packages (from aiida-core<3,>=1.6.4->aiida-yambo-wannier90) (2.7.3)\nRequirement already satisfied: pytz~=2021.1 in /opt/conda/lib/python3.10/site-packages (from aiida-core<3,>=1.6.4->aiida-yambo-wannier90) (2021.3)\nRequirement already satisfied: pyyaml~=6.0 in /opt/conda/lib/python3.10/site-packages (from aiida-core<3,>=1.6.4->aiida-yambo-wannier90) (6.0.1)\nRequirement already satisfied: requests~=2.0 in /opt/conda/lib/python3.10/site-packages (from aiida-core<3,>=1.6.4->aiida-yambo-wannier90) (2.32.3)\nRequirement already satisfied: sqlalchemy~=2.0 in /opt/conda/lib/python3.10/site-packages (from aiida-core<3,>=1.6.4->aiida-yambo-wannier90) (2.0.30)\nRequirement already satisfied: tabulate~=0.8.5 in /opt/conda/lib/python3.10/site-packages (from aiida-core<3,>=1.6.4->aiida-yambo-wannier90) (0.8.10)\nRequirement already satisfied: tqdm~=4.45 in /opt/conda/lib/python3.10/site-packages (from aiida-core<3,>=1.6.4->aiida-yambo-wannier90) (4.66.4)\nRequirement already satisfied: upf_to_json~=0.9.2 in /opt/conda/lib/python3.10/site-packages (from aiida-core<3,>=1.6.4->aiida-yambo-wannier90) (0.9.5)\nRequirement already satisfied: wrapt~=1.11 in /opt/conda/lib/python3.10/site-packages (from aiida-core<3,>=1.6.4->aiida-yambo-wannier90) (1.16.0)\nCollecting aiida-pseudo>=0.6 (from aiida-wannier90-workflows>=1.0.1->aiida-yambo-wannier90)\n Downloading aiida_pseudo-1.8.0-py3-none-any.whl.metadata (10 kB)\nCollecting aiida-quantumespresso>=4.4 (from aiida-wannier90-workflows>=1.0.1->aiida-yambo-wannier90)\n Downloading aiida_quantumespresso-5.0.0-py3-none-any.whl.metadata (27 kB)\nCollecting aiida-wannier90>=2.2 (from aiida-wannier90-workflows>=1.0.1->aiida-yambo-wannier90)\n Downloading aiida_wannier90-2.2.0-py3-none-any.whl.metadata (4.0 kB)\nRequirement already satisfied: colorama in /opt/conda/lib/python3.10/site-packages (from aiida-wannier90-workflows>=1.0.1->aiida-yambo-wannier90) (0.4.6)\nINFO: pip is looking at multiple versions of aiida-yambo to determine which version is compatible with other requirements. This could take a while.\nCollecting aiida-wannier90-workflows>=1.0.1 (from aiida-yambo-wannier90)\n Downloading aiida_wannier90_workflows-2.7.0-py3-none-any.whl.metadata (5.6 kB)\n Downloading aiida_wannier90_workflows-2.6.0-py3-none-any.whl.metadata (5.6 kB)\n Downloading aiida_wannier90_workflows-2.5.0-py3-none-any.whl.metadata (5.6 kB)\n Downloading aiida_wannier90_workflows-2.4.0-py3-none-any.whl.metadata (5.6 kB)\n Downloading aiida_wannier90_workflows-2.3.0-py3-none-any.whl.metadata (5.6 kB)\n Downloading aiida_wannier90_workflows-2.2.0-py3-none-any.whl.metadata (5.4 kB)\n Downloading aiida_wannier90_workflows-2.1.0-py3-none-any.whl.metadata (4.7 kB)\nINFO: pip is still looking at multiple versions of aiida-yambo to determine which version is compatible with other requirements. This could take a while.\n Downloading aiida_wannier90_workflows-1.0.2-py3-none-any.whl.metadata (969 bytes)\nINFO: pip is looking at multiple versions of aiida-wannier90-workflows to determine which version is compatible with other requirements. This could take a while.\n Downloading aiida_wannier90_workflows-1.0.1-py2.py3-none-any.whl.metadata (925 bytes)\nERROR: Cannot install aiida-yambo-wannier90 and aiida-yambo-wannier90==0.1.0b0 because these package versions have conflicting dependencies.\n\nThe conflict is caused by:\n aiida-yambo-wannier90 0.1.0b0 depends on aiida-core<3 and >=1.6.4\n aiida-wannier90-workflows 1.0.2 depends on aiida-core<2 and >=1.1.1\n aiida-yambo-wannier90 0.1.0b0 depends on aiida-core<3 and >=1.6.4\n aiida-wannier90-workflows 1.0.1 depends on aiida-core<2 and >=1.1.1\n The user requested (constraint) aiida-core==2.5.2\n\nTo fix this you could try to:\n1. loosen the range of package versions you've specified\n2. remove package versions to allow pip attempt to solve the dependency conflict\n\nERROR: ResolutionImpossible: for help visit https://pip.pypa.io/en/latest/topics/dependency-resolution/#dealing-with-dependency-conflicts\n
"
],
"warnings": [],
"summaryinfo": [
{
"colorclass": "blue",
"text": "Calculations",
"count": 1
},
{
"colorclass": "brown",
"text": "Parsers",
"count": 1
},
{
"colorclass": "green",
"text": "Workflows",
"count": 1
},
{
"colorclass": "purple",
"text": "Console scripts",
"count": 1
}
],
"pip_install_cmd": "pip install --pre aiida-yambo-wannier90",
"is_installable": "False"
},
"aiida-yascheduler": {
"code_home": "https://github.com/tilde-lab/yascheduler",
"documentation_url": "https://github.com/tilde-lab/yascheduler",
"entry_point_prefix": "yascheduler",
"pip_url": "yascheduler",
"plugin_info": "https://raw.githubusercontent.com/tilde-lab/yascheduler/master/pyproject.toml",
"name": "aiida-yascheduler",
"package_name": "aiida_yascheduler",
"hosted_on": "github.com",
"metadata": {
"release_date": "2025-05-23",
"description": "Yet another computing scheduler and cloud orchestration engine",
"author_email": "Sergei Korolev , Andrey Sobolev , Evgeny Blokhin ",
"classifiers": [
"Development Status :: 4 - Beta",
"Framework :: AiiDA",
"Intended Audience :: Science/Research",
"Programming Language :: Python :: 3",
"Programming Language :: Python :: 3.10",
"Programming Language :: Python :: 3.11",
"Programming Language :: Python :: 3.12",
"Programming Language :: Python :: 3.13",
"Programming Language :: Python :: 3.9",
"Topic :: Scientific/Engineering :: Chemistry",
"Topic :: Scientific/Engineering :: Information Analysis",
"Topic :: Scientific/Engineering :: Physics",
"Topic :: Software Development :: Libraries :: Python Modules"
],
"version": "1.5.0"
},
"aiida_version": null,
"entry_points": {
"aiida.schedulers": {
"yascheduler": "yascheduler.aiida_plugin:YaScheduler"
},
"console_scripts": {
"yainit": "yascheduler.utils:init",
"yanodes": "yascheduler.utils:show_nodes",
"yascheduler": "yascheduler.utils:daemonize",
"yasetnode": "yascheduler.utils:manage_node",
"yastatus": "yascheduler.utils:check_status",
"yasubmit": "yascheduler.utils:submit"
}
},
"commits_count": 30,
"development_status": "beta",
"errors": [
"E002: Failed to import package aiida_yaschedulerTraceback (most recent call last):\n File \"\", line 1, in \nModuleNotFoundError: No module named 'aiida_yascheduler'\n
"
],
"warnings": [
"W002: AiiDA version not found"
],
"summaryinfo": [
{
"colorclass": "purple",
"text": "Console scripts",
"count": 6
},
{
"colorclass": "orange",
"text": "Other (Schedulers)",
"count": 1
}
],
"pip_install_cmd": "pip install yascheduler",
"is_installable": "True"
},
"aiida-z2pack": {
"code_home": "https://github.com/AntimoMarrazzo/aiida-z2pack",
"entry_point_prefix": "z2pack",
"pip_url": "git+https://github.com/AntimoMarrazzo/aiida-z2pack",
"name": "aiida-z2pack",
"package_name": "aiida_z2pack",
"hosted_on": "github.com",
"metadata": {
"description": "The official AiiDA plugin for z2pack",
"classifiers": [
"Development Status :: 5 - Production/Stable",
"Framework :: AiiDA",
"License :: OSI Approved :: MIT License",
"Programming Language :: Python",
"Programming Language :: Python :: 3.8",
"Programming Language :: Python :: 3.9",
"Programming Language :: Python :: 3.10",
"Programming Language :: Python :: 3.11"
],
"author": "Antimo Marrazzo",
"author_email": "antimo.marrazzo@epfl.ch"
},
"aiida_version": ">=2.1.2,<=2.2.2",
"entry_points": {
"aiida.calculations": {
"z2pack.z2pack": "aiida_z2pack.calculations.z2pack:Z2packCalculation"
},
"aiida.parsers": {
"z2pack.z2pack": "aiida_z2pack.parsers.z2pack:Z2packParser"
},
"aiida.workflows": {
"z2pack.base": "aiida_z2pack.workchains.base:Z2packBaseWorkChain",
"z2pack.qsh": "aiida_z2pack.workchains.parity:Z2QSHworkchain",
"z2pack.3DChern": "aiida_z2pack.workchains.chern:Z2pack3DChernWorkChain",
"z2pack.refine": "aiida_z2pack.workchains.refine:RefineCrossingsPosition"
}
},
"commits_count": 0,
"development_status": "stable",
"errors": [
"E001: Failed to install plugin aiida-z2packCollecting git+https://github.com/AntimoMarrazzo/aiida-z2pack\n Cloning https://github.com/AntimoMarrazzo/aiida-z2pack to /tmp/pip-req-build-xr3ra29g\n Running command git clone --filter=blob:none --quiet https://github.com/AntimoMarrazzo/aiida-z2pack /tmp/pip-req-build-xr3ra29g\n Resolved https://github.com/AntimoMarrazzo/aiida-z2pack to commit 01a06de726c8b3eab7d18d1a36b4631ad8216f8b\n Installing build dependencies: started\n Installing build dependencies: finished with status 'done'\n Getting requirements to build wheel: started\n Getting requirements to build wheel: finished with status 'done'\n Preparing metadata (pyproject.toml): started\n Preparing metadata (pyproject.toml): finished with status 'done'\nRequirement already satisfied: numpy in /opt/conda/lib/python3.10/site-packages (from aiida-z2pack==3.0.1) (1.26.4)\nCollecting z2pack==2.1.1 (from aiida-z2pack==3.0.1)\n Downloading z2pack-2.1.1-py3-none-any.whl.metadata (2.3 kB)\nINFO: pip is looking at multiple versions of aiida-z2pack to determine which version is compatible with other requirements. This could take a while.\nERROR: Cannot install aiida-z2pack==3.0.1 because these package versions have conflicting dependencies.\n\nThe conflict is caused by:\n aiida-z2pack 3.0.1 depends on aiida-core<=2.2.2 and >=2.1.2\n The user requested (constraint) aiida-core==2.5.2\n\nTo fix this you could try to:\n1. loosen the range of package versions you've specified\n2. remove package versions to allow pip attempt to solve the dependency conflict\n\nERROR: ResolutionImpossible: for help visit https://pip.pypa.io/en/latest/topics/dependency-resolution/#dealing-with-dependency-conflicts\n
"
],
"warnings": [],
"summaryinfo": [
{
"colorclass": "blue",
"text": "Calculations",
"count": 1
},
{
"colorclass": "brown",
"text": "Parsers",
"count": 1
},
{
"colorclass": "green",
"text": "Workflows",
"count": 4
}
],
"pip_install_cmd": "pip install git+https://github.com/AntimoMarrazzo/aiida-z2pack",
"is_installable": "False"
},
"aiida-zeopp": {
"code_home": "https://github.com/lsmo-epfl/aiida-zeopp",
"development_status": "stable",
"entry_point_prefix": "zeopp",
"pip_url": "aiida-zeopp",
"plugin_info": "https://raw.github.com/lsmo-epfl/aiida-zeopp/master/setup.json",
"name": "aiida-zeopp",
"package_name": "aiida_zeopp",
"hosted_on": "github.com",
"metadata": {
"release_date": "2023-08-26",
"description": "AiiDA plugin for zeo++",
"author_email": "Leopold Talirz , Miriam Pougin ",
"classifiers": [
"Development Status :: 5 - Production/Stable",
"Framework :: AiiDA",
"License :: OSI Approved :: MIT License",
"Programming Language :: Python",
"Programming Language :: Python :: 3.10",
"Programming Language :: Python :: 3.11",
"Programming Language :: Python :: 3.8",
"Programming Language :: Python :: 3.9"
],
"version": "2.0.0"
},
"aiida_version": ">=2.3,<3.0",
"entry_points": {
"aiida.calculations": {
"zeopp.network": {
"description": [
"AiiDA calculation plugin for the zeo++ network binary"
],
"spec": {
"inputs": [
{
"name": "parameters",
"required": true,
"valid_types": "NetworkParameters",
"info": "command line parameters for zeo++"
},
{
"name": "structure",
"required": true,
"valid_types": "CifData",
"info": "input structure to be analyzed"
},
{
"name": "atomic_radii",
"required": false,
"valid_types": "SinglefileData, NoneType",
"info": "atomic radii file"
},
{
"name": "code",
"required": false,
"valid_types": "AbstractCode, NoneType",
"info": "The `Code` to use for this job. This input is required, unless the `remote_folder` input is specified, which means an existing job is being imported and no code will actually be run."
},
{
"name": "metadata",
"required": false,
"valid_types": "",
"info": ""
},
{
"name": "monitors",
"required": false,
"valid_types": "Dict",
"info": "Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job."
},
{
"name": "remote_folder",
"required": false,
"valid_types": "RemoteData, NoneType",
"info": "Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual."
}
],
"outputs": [
{
"name": "output_parameters",
"required": true,
"valid_types": "Dict",
"info": "key-value pairs parsed from zeo++ output file(s)."
},
{
"name": "remote_folder",
"required": true,
"valid_types": "RemoteData",
"info": "Input files necessary to run the process will be stored in this folder node."
},
{
"name": "retrieved",
"required": true,
"valid_types": "FolderData",
"info": "Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`."
},
{
"name": "block",
"required": false,
"valid_types": "SinglefileData",
"info": "Blocked pockets fileoutput file."
},
{
"name": "remote_stash",
"required": false,
"valid_types": "RemoteStashData",
"info": "Contents of the `stash.source_list` option are stored in this remote folder after job completion."
}
],
"exit_codes": [
{
"status": 0,
"message": "Calculation completed successfully."
},
{
"status": 1,
"message": "The process has failed with an unspecified error."
},
{
"status": 2,
"message": "The process failed with legacy failure mode."
},
{
"status": 10,
"message": "The process returned an invalid output."
},
{
"status": 11,
"message": "The process did not register a required output."
},
{
"status": 100,
"message": "The process did not have the required `retrieved` output."
},
{
"status": 101,
"message": "Not all expected output files were found."
},
{
"status": 102,
"message": "Empty block file. This indicates the calculation of blocked pockets did not finish."
},
{
"status": 110,
"message": "The job ran out of memory."
},
{
"status": 120,
"message": "The job ran out of walltime."
},
{
"status": 131,
"message": "The specified account is invalid."
},
{
"status": 140,
"message": "The node running the job failed."
},
{
"status": 150,
"message": "{message}"
}
]
},
"class": "aiida_zeopp.calculations.network:NetworkCalculation"
}
},
"aiida.data": {
"zeopp.parameters": "aiida_zeopp.data.parameters:NetworkParameters"
},
"aiida.parsers": {
"zeopp.network": "aiida_zeopp.parsers.network:NetworkParser"
}
},
"commits_count": 0,
"errors": [],
"warnings": [
"W006: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead."
],
"summaryinfo": [
{
"colorclass": "blue",
"text": "Calculations",
"count": 1
},
{
"colorclass": "brown",
"text": "Parsers",
"count": 1
},
{
"colorclass": "red",
"text": "Data",
"count": 1
}
],
"pip_install_cmd": "pip install aiida-zeopp",
"is_installable": "True"
}
},
"globalsummary": [
{
"name": "Calculations",
"colorclass": "blue",
"num_entries": 74,
"total_num": 180
},
{
"name": "Parsers",
"colorclass": "brown",
"num_entries": 75,
"total_num": 155
},
{
"name": "Data",
"colorclass": "red",
"num_entries": 41,
"total_num": 133
},
{
"name": "Workflows",
"colorclass": "green",
"num_entries": 52,
"total_num": 242
},
{
"name": "Console scripts",
"colorclass": "purple",
"num_entries": 21,
"total_num": 43
},
{
"name": "Other",
"tooltip": "Aenet potentials, Aiida python serializers, Aiidalab qe properties, ...",
"colorclass": "orange",
"num_entries": 34,
"total_num": 122
}
],
"status_dict": {
"planning": [
"Not yet ready to use. Developers welcome!",
"status-planning-d9644d.svg"
],
"pre-alpha": [
"Not yet ready to use. Developers welcome!",
"status-planning-d9644d.svg"
],
"alpha": [
"Adds new functionality, not yet ready for production. Testing welcome!",
"status-alpha-d6af23.svg"
],
"beta": [
"Adds new functionality, not yet ready for production. Testing welcome!",
"status-beta-d6af23.svg"
],
"stable": [
"Ready for production calculations. Bug reports welcome!",
"status-stable-4cc61e.svg"
],
"mature": [
"Ready for production calculations. Bug reports welcome!",
"status-stable-4cc61e.svg"
],
"inactive": [
"No longer maintained.",
"status-inactive-bbbbbb.svg"
]
},
"entrypointtypes": {
"aiida.calculations": "CalcJobs and calculation functions",
"aiida.parsers": "CalcJob parsers",
"aiida.data": "Data node types",
"aiida.cmdline.data": "verdi data commands",
"aiida.groups": "Group types",
"aiida.workflows": "WorkChains and work functions",
"aiida.schedulers": "Job scheduler support",
"aiida.transports": "Data transport protocols",
"aiida.tests": "Development test modules",
"aiida.tools.dbexporters": "Support for exporting to external databases",
"aiida.tools.dbimporters": "Support for importing from external databases",
"console_scripts": "Console scripts"
}
}