Tutorials for dfttk (https://github.com/PhasesResearchLab/dfttk)
#Take ACI as an example
#1. Install dfttk
module load python
pip install --user dfttk
#2. Add the following lines to ~/.bashrc
export PATH=$HOME/.local/bin:$PATH
#3. Update ~/.bashrc
source ~/.bashrc
#4. Configuration of dfttk
# (Prepare db.json and my_launchpad.yaml [do not put them in scratch folder]
# Run the following command at the location)
dfttk config -all -aci-
If the code can't find vasp, please load vasp previously or provide
vaspjob.pbs#For ACI module load intel module load impi module load vasp -
Please ensure that the version of automate>0.9.4.
-
In ACI, if the following error occured,
RuntimeError: Running cythonize failed!Please update cython by following command
pip install --user --upgrade cython
For details, please ref. the following sections