Releases: molssi-seamm/read_structure_step
Releases · molssi-seamm/read_structure_step
Minor update due to changes in molsystem
Added chemical formula as option for system/configuration names
Merge pull request #57 from molssi-seamm/dev Added chemical formula as option for system/configuration names
Bugfix: Issues with the names of properties
- Fixed syntax of the properties pulled out from MOPAC encoded parameterization inputs.
Bugfix: MOPAC files with references in comments
- Fixed a bug that caused a crash when reading MOPAC files with references in the comments.
- Updated the MOPAC reader to the new approach for running MOPAC in the cases that it is needed: Z-matrices and mixed inputs that OpenBabel can't handle.
Enhancements to directory handling
- Changed the handling of paths to make them relative to the directory that the step is running in. In a loop, for instance, files are relative to the iteration directory.
- When reading files, allow the syntax 'job:///...' to read files from another job. If the job number is omitted, so the prefix is 'job:///...', the top directory of the current job is used.
Added new names for systems and configurations
- Made the naming of systems and configurations consistent with the standard parameters for them in the GUI.
- Removed all "from file" options, replacing them with "title", which means the title from the file, if it exists, or the filename if it doesn't.
Bugfix: Crash due to multiple slashes in titles in SDF files
Merge pull request #51 from molssi-seamm/dev Fixed crash due to multiple slashes in titles.
Added writers for CIF and mmCIF.
Merge pull request #50 from molssi-seamm/dev Added writers for CIF and mmCIF.
Initial changes to structure handling
Moving towards the standard structure handling that has developed across SEAMM.
Add support for bonds in CIF files
Now correctly handle spacegroup symmetry and bonds in CIF files.