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/metana_02514d87e9c74c04985f.../freq

History

Aditya Wibawa Sakti 87d2e62c1a cmmde-gui modification		2 years ago
..
cmmd.engrad	cmmde-gui modification	2 years ago
cmmd.gbw	cmmde-gui modification	2 years ago
cmmd.hess	cmmde-gui modification	2 years ago
cmmd.in	cmmde-gui modification	2 years ago
cmmd.out	cmmde-gui modification	2 years ago
cmmd.xtbrestart	cmmde-gui modification	2 years ago
cmmd_property.txt	cmmde-gui modification	2 years ago
run.sh	cmmde-gui modification	2 years ago
slurm-3029.out	cmmde-gui modification	2 years ago