Releases: molssi-seamm/read_structure_step
Releases · molssi-seamm/read_structure_step
Fixed bug reading cif and mmcif files
- There was a bug that caused a crash when reading cif and mmcif files, and potentially some other formats. It has been fixed throughout.
- The standard error for properties were missing a commma in the property name. The comma is standard elsewhere in SEAMM so add it here: ', stderr'
Handling OpenBabel error messages for MOPAC .mop files
Hiding messages about errors Kekulizing structures, which doesn't seem to be a serious issue, and printing any other messages as warnings.
Updated for the new, open source MOPAC
Merge pull request #35 from molssi-seamm/dev Updated for new open source mop and properties
Improved handling of SDF files
Added reading & writing properties, better handling of multiple structures, and ability to directly use gzipped files.
Improved handling of MOPAC .mop files
Merge pull request #33 from molssi-seamm/dev Improved handling of MOPAC mop files.
Better printing when reading CIF files.
Merge pull request #32 from molssi-seamm/dev Printing any extra information from the CIF file reader.
Bugfix for relative paths
Fixed an issues with relative paths for files, ie '~/file.xyz'
Bug fix: error reading MMCIF files.
What's Changed
Full Changelog: 2022.5.7...2022.5.23
Improved support for CIF and MMCIF files.
Handle non-periodic mmcif files, including ones with NMR ensembles.
Adding space group symmetry to output
Handling space group symmetry when reading CIF files, and adding it to the output.
Also generally cleaned up and improved the output.