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pymatgen is a python library for analyzing results from many ab-inito codes including VASP.
Install pymatgen on HiPerGator:
Install pymatgen on HiPerGator:
1) Purge any modules you have loaded
2) Follow the installation:
module load gcc/5.2.0 module load condaconda create -n <environment_name> python=3.6 source activate <environment_name> conda install numpy scipy matplotlib ipython conda install -c matsci pymatgen 3) If you are analyzing VASP data you may need to specify where the POTCAR files are located. This can be done using:
pmg config -p <directory location of extracted pseudopotential files> <PSP_name>pmg config --add PMG_VASP_PSP_DIR <PSP_name>pmg potcar -hUsing pymatgen:
Using pymatgen:
1) Load the environment you created when installing the package:
module load gcc/5.2.0 module load condasource activate <environment_name> Google Sites
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