Current state:

Short description: Car-Parrinello Work Chain with Quantum Espresso. This workchain does a full CP simulation, from the choice of the electronic mass and the timestep, to the choice of the best parallelization options, and then it does the NPT equilibration and a final NVE simulation at the prescribed P and T. Automates as much as possible.

How to install: pip install git+https://github.com/rikigigi/aiida-QECpWorkChain

Source code: Go to the source code repository

Author(s): Riccardo Bertossa

Contact: rbertoss@sissa.it

How to use from python: import aiida_QECpWorkChain

Most recent version: 0.2.0a0

Compatibility:

Plugins provided by the package

Workflows 1

WorkChains and work functions (aiida.workflows)

• qecpworkchain.cp
  class aiida_QECpWorkChain.workflow:CpWorkChain