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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/ala
Aditya Wibawa Sakti 57d8339d20
addition to xTB functions 		2 years ago
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freq 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.in addition to xTB functions 2 years ago
cmmd.opt 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.xyz addition to xTB functions 2 years ago
cmmd_property.txt addition to xTB functions 2 years ago
cmmd_trj.xyz addition to xTB functions 2 years ago
geom.smi addition to xTB functions 2 years ago
geom.xyz addition to xTB functions 2 years ago
run.sh addition to xTB functions 2 years ago
run_babel.sh addition to xTB functions 2 years ago
slurm-2913.out addition to xTB functions 2 years ago
slurm-2914.out addition to xTB functions 2 years ago