I have installed the python package pymatgen and it perfectly works when I use it in my Jupyter notebooks. However, now I wanted to do the POSCAR setup as specified here: https://pymatgen.org/installation.html
But when I run: pmg config -p <EXTRACTED_VASP_POTCAR> <MY_PSP>
(with my directories) in my command line (Linux), it can't find it and I get the error:
Command 'pmg' not found, did you mean:
command 'mg' from deb mg
command 'pmc' from deb linuxptp
command 'pig' from deb bsdgames
command 'pmi' from deb powermanagement-interface
command 'pmw' from deb pmw
command 'vmg' from deb vmg
command 'pms' from deb pms
command 'pm' from deb powerman
command 'peg' from deb peg
EDIT: I found the file "pmg", it looks as follows:
#!/home/ramfrey/anaconda3/bin/python
# -*- coding: utf-8 -*-
import re
import sys
from pymatgen.cli.pmg import main
if __name__ == '__main__':
sys.argv[0] = re.sub(r'(-script\.pyw?|\.exe)?$', '', sys.argv[0])
sys.exit(main())
If I run python pmg
I get the error:
Traceback (most recent call last):
File "pmg", line 7, in <module>
from pymatgen.cli.pmg import main
ImportError: No module named pymatgen.cli.pmg
But this exact module "pymatgen.cli.pmg" I can import in my jupyter notebook without a problem. And I still don't really get it, as in the installation guide, it says that one should directly run "pmg config…"
The issue was indeed that I was using the wrong python version to run the pmg-script (It was a work computer with many different python versions and I was using python 3.7.6 but there was an old python 2.7 set as default which was used when jus ran "python pmg"). I ran conda activate base
in my /home/username/anaconda3 and then python pmg etc.
and it worked.