Added reading & writing properties, better handling of multiple structures, and ability to directly use gzipped files
Also added support for getting the final velocities and reusing them in subsequent steps
There was a bug that caused a crash when reading cif and mmcif files, and potentially some other for...
Handle symmetry when given just the spacegroup name For CIF files with alternate structures (protein...
Added reading & writing properties, better handling of multiple structures, and ability to directly ...
Fixed output of number of structures written to SDF files, which was off by 1. Cleaned up the output...
Added the ability to write structures, and improved the options for handling of the system & configu...
Handle .gz and .bz2 files for .sdf and .xyz extensions. Handle multi-structure XYZ files with a blan...
What's Changed Fixed bug reading from mmcif files. by @paulsaxe in https://github.com/molssi-seamm/...
Added ability to transfer properties between the internal SEAMM database and OpenBabel. This support...
Functionally identical to previous release; however, there was an issue creating the documentation w...
Currently in reading from MOPAC files. Also added support for active spaces via OPEN(n1,n2) and ROOT...
Handling space group symmetry when reading CIF files, and adding it to the output. Also generally cl...
Switched to custom reader for CIF and mmCIF to more fully support their features and remove bugs
Added a custom handler for XYZ files to cope with some of the variant formats. (Resolves https://git...
Also added support for getting the final velocities and reusing them in subsequent steps
There was a bug that caused a crash when reading cif and mmcif files, and potentially some other for...
Handle symmetry when given just the spacegroup name For CIF files with alternate structures (protein...
Added reading & writing properties, better handling of multiple structures, and ability to directly ...
Fixed output of number of structures written to SDF files, which was off by 1. Cleaned up the output...
Added the ability to write structures, and improved the options for handling of the system & configu...
Handle .gz and .bz2 files for .sdf and .xyz extensions. Handle multi-structure XYZ files with a blan...
What's Changed Fixed bug reading from mmcif files. by @paulsaxe in https://github.com/molssi-seamm/...
Added ability to transfer properties between the internal SEAMM database and OpenBabel. This support...
Functionally identical to previous release; however, there was an issue creating the documentation w...
Currently in reading from MOPAC files. Also added support for active spaces via OPEN(n1,n2) and ROOT...
Handling space group symmetry when reading CIF files, and adding it to the output. Also generally cl...
Switched to custom reader for CIF and mmCIF to more fully support their features and remove bugs
Added a custom handler for XYZ files to cope with some of the variant formats. (Resolves https://git...
Also added support for getting the final velocities and reusing them in subsequent steps
There was a bug that caused a crash when reading cif and mmcif files, and potentially some other for...
Handle symmetry when given just the spacegroup name For CIF files with alternate structures (protein...