Version 0.1.1 #15
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Version 0.1.1 #15
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New features:
Added 'CGSB.__version__' value to check current CGSB version.
Added 'CGSB.version_changes()' function to see changes from previous version to current version.
Feature changes:
Solvations can now be done without ions.
Output filenames now have their extension cases checked (e.g., '.GRO' is read as '.gro', such that the file is not renamed to '.GRO.gro').
Bug fixing:
Fixed error when manually designating lipid insertion algorithm.
No longer adds '.gro' or '.pdb' if filenames already contains it for 'out_gro' and 'out_pdb' arguments.
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New features:
Added 'CGSB.version' value to check current CGSB version
Added 'CGSB.version_changes()' function to see changes from previous version to current version
Feature changes:
Solvations can now be done without ions.
Output filenames now have their extension cases checked (e.g., '.GRO' is read as '.gro', such that the file is not renamed to '.GRO.gro')
Bug fixing:
Fixed error when manually designating lipid insertion algorithm.
No longer adds '.gro' or '.pdb' if filenames already contains it for 'out_gro' and 'out_pdb' arguments