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ttadano / alamode

Ab initio simulator for thermal transport and lattice anharmonicity
http://sourceforge.net/projects/alamode
MIT License
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Can't extract force and displace with alamode tools #1

Closed yingxiangcai closed 8 years ago

yingxiangcai commented 8 years ago

I have some problem to extract force and displace while I type "python extract.py --VASP=POSCAR --get=disp vasprun.xml > disp.dat" in the terminal. And the error is "no module named displace". So I check the extract.py and find a sentence of "from displace import ". I try put the directory of tools into the PYTHONPATH, but It still doesn't work. Could you help me to extract the force and displace correctly. Looking forward to your responce.

ttadano commented 8 years ago

Hi. I've found your procedure works perfectly in my environment. I have no idea why it's now working in your case. Probably, you may have some typos in the PYTHONPATH. If not, please consider adding the tools directory to the PATH (not PYTHONPATH) as follows:

export PATH=${ALAMODE_root}/tools:$PATH

Then, you can use the script simply as

$ extract.py --VASP POSCAR --get disp vasprun*.xml > disp.dat