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jewettaij / moltemplate

A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
http://www.moltemplate.org
MIT License
257 stars 99 forks source link

Bugfix time! #61

Closed hothello closed 3 years ago

hothello commented 3 years ago

Hello Andrew! I have fixed the -dump option, and it now works with any atom style. Also, the "Run Section" appeared to be empty, i.e. the line "include system.in.run" was missing. There is also a snippet of code which appears to be of no use:

if [ -e "$in_prefix_no_space" ]; then echo "" >> "$OUT_FILE_INPUT_SCRIPT" cat "$in_prefix_no_space" >> "$OUT_FILE_INPUT_SCRIPT" echo "" >> "$OUT_FILE_INPUT_SCRIPT" mv -f "$in_prefix_no_space" output_ttree/ fi

jewettaij commented 3 years ago

Hi Otello! I confess that I have not written any automatic tests (unit tests) for this feature. So I am glad you are using this feature and maintaining it. Thanks for that!