An optional flag -s or --solid is added to skip the CONECT information in a PDB, if found.
Related Issue
112
How Has This Been Tested?
The MCF files in Scripts/MCF_Generation/PDB/ were reproduced. Also, examples for MFI, faujasite and cyclohexane were tested and added to the aforementioned directory. Note that currently mcfgen.py is not tested automatically, so these tests were done by hand. In the future, we would like to add automated unit tests relevant to mcfgen.py , as mentioned in #115
Backward Compatibility
Users who simulate molecules can follow the same workflow as before. Users who simulate solids should add -s.
Post Submission Checklist
Please check the fields below as they are completed
[x] Suitable new documentation files and/or updates to the existing docs are included.
[x] One or more example input decks are included.
Further Information, Files, and Links
Molecules/solids with an initial CML file have not been tested yet.
Description
An optional flag
-sor--solidis added to skip the CONECT information in a PDB, if found.Related Issue
112
How Has This Been Tested?
The MCF files in
Scripts/MCF_Generation/PDB/were reproduced. Also, examples for MFI, faujasite and cyclohexane were tested and added to the aforementioned directory. Note that currentlymcfgen.pyis not tested automatically, so these tests were done by hand. In the future, we would like to add automated unit tests relevant tomcfgen.py, as mentioned in #115Backward Compatibility
Users who simulate molecules can follow the same workflow as before. Users who simulate solids should add
-s.Post Submission Checklist
Please check the fields below as they are completed
Further Information, Files, and Links
Molecules/solids with an initial CML file have not been tested yet.