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yw-fang / tool_library

my personal tools including shell, python, sed
Mozilla Public License 2.0
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[WIP] getforce from OUTCAR #2

Open yw-fang opened 5 years ago

yw-fang commented 5 years ago

Previously, I usually use a getforce bash code which is also included in this tool_library. However, I found sometimes it does't work well if environment changes. Hence, I decide to write a new one using python.

yw-fang commented 5 years ago

revise this script, so that element can be printed.

yw-fang commented 5 years ago

The current getforce.py can print the forces both from scf and relaxation calculations.