A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.

You can not select more than 25 topics Topics must start with a letter or number, can include dashes ('-') and can be up to 35 characters long.

Tag: Branch: Tree: 57d8339d20

main

Branches Tags

${ item.name }

Create tag ${ searchTerm }

Create branch ${ searchTerm }

from '57d8339d20'

${ noResults }

CMMDE/cmmde_gui/test/alala/freq

History

Aditya Wibawa Sakti 57d8339d20 addition to xTB functions		2 years ago
..
cmmd.engrad	addition to xTB functions	2 years ago
cmmd.gbw	addition to xTB functions	2 years ago
cmmd.hess	addition to xTB functions	2 years ago
cmmd.in	addition to xTB functions	2 years ago
cmmd.out	addition to xTB functions	2 years ago
cmmd.xtbrestart	addition to xTB functions	2 years ago
cmmd_property.txt	addition to xTB functions	2 years ago
run.sh	addition to xTB functions	2 years ago
slurm-2889.out	addition to xTB functions	2 years ago