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A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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CMMDE/cmmde_gui/test
Aditya Wibawa Sakti 57d8339d20
addition to xTB functions 		2 years ago
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ala addition to xTB functions 2 years ago
alala addition to xTB functions 2 years ago
metana3 addition to xTB functions 2 years ago
metana4 addition to xTB functions 2 years ago
metana5 addition to xTB functions 2 years ago
naftalena Added xTB Standalone Support 2 years ago
siklopentana addition to xTB functions 2 years ago
test addition to xTB functions 2 years ago
cmmd.engrad change gui template 2 years ago
cmmd.gbw change gui template 2 years ago
cmmd.in change gui template 2 years ago
cmmd.opt change gui template 2 years ago
cmmd.out change gui template 2 years ago
cmmd.xtbrestart change gui template 2 years ago
cmmd.xyz change gui template 2 years ago
cmmd_property.txt change gui template 2 years ago
cmmd_trj.xyz change gui template 2 years ago
geom.smi change gui template 2 years ago
geom.xyz change gui template 2 years ago
run.sh change gui template 2 years ago
run_babel.sh change gui template 2 years ago
slurm-2745.out change gui template 2 years ago
slurm-2746.out change gui template 2 years ago