Releases: molssi-seamm/read_structure_step
Releases · molssi-seamm/read_structure_step
Corrected issue with documentation
Functionally identical to previous release; however, there was an issue creating the documentation which should be solved in this release.
Added handler for XYZ files and added properties
- Added a custom handler for XYZ files to cope with some of the variant formats. (Resolves #39)
- Supports files with no atom count on the first line
- Supports the variant used in the Minnesota Solubility database, which has 3 header lines.
- Add capability to store properties into the database for formats such as MOPAC and SDF that can handle properties. Also can output the properties when writing the files.
- Fixed bugs if the system name or configuration name is not a string, but rather a number.
- Moved documentation to new style (Resolves #40)
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