Hotfix/mcfgen #84
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Hotfix/mcfgen #84
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Description
Fixes the
mcfgen.pydeprecation that was introduced in the1.2.2release. Restoresmcfgen.pyto the version that was distributed with1.2.0with the following additions:The
.ffand.mcffiles distributed underScripts/MCF_Generation/PDBandScripts/MCF_Generation/CMLwere also updated according to the current version ofmcfgen.py.Related Issue
Closes #77 and #83.
How Has This Been Tested?
Tested
mcfgen.pyagainst the existing.ffand.mcffiles inPDBandCML. Also checked support for rigid structures (e.g., a zeolite) in theExamples/NVT/Methane_Butane_Silicalite.