get cubes for amons < 32 ve

ferchault / APDFT

APDFT calculates quantumchemical results for many molecules at once.

https://ferchault.github.io/APDFT/

GNU General Public License v3.0

14 stars 4 forks source link

Closed michasahre closed 3 years ago

michasahre commented 3 years ago

return directories for all compounds for which all calculations are converged

run cpm2cube.py for these cube-files

submit the files in small portions (3 compounds per 30 min qos?)