Handling space group symmetry when reading CIF files, and adding it to the output. Also generally cleaned up and improved the output
assigned. The addition of algorithmic methods in future versions of CIF dictionaries will allow many...
Handle .gz and .bz2 files for .sdf and .xyz extensions. Handle multi-structure XYZ files with a blan...
Fixed an oversight that preventing printing spins on the atoms, and storing them on the structure. A...
Handling space group symmetry when reading CIF files, and adding it to the output. Also generally cl...
Handle symmetry when given just the spacegroup name For CIF files with alternate structures (protein...
Switched to custom reader for CIF and mmCIF to more fully support their features and remove bugs
Add handling of space group symmetry, which allows using e.g. the primitive cell in computations and...
Added the ability to write structures, and improved the options for handling of the system & configu...
There was a bug that caused a crash when reading cif and mmcif files, and potentially some other for...
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...
What's Changed Fixed bug reading from mmcif files. by @paulsaxe in https://github.com/molssi-seamm/...
Currently in reading from MOPAC files. Also added support for active spaces via OPEN(n1,n2) and ROOT...
be generated by applying the symmetry operations of the space group to the representative special po...
Functionally identical to previous release; however, there was an issue creating the documentation w...
assigned. The addition of algorithmic methods in future versions of CIF dictionaries will allow many...
Handle .gz and .bz2 files for .sdf and .xyz extensions. Handle multi-structure XYZ files with a blan...
Fixed an oversight that preventing printing spins on the atoms, and storing them on the structure. A...
Handling space group symmetry when reading CIF files, and adding it to the output. Also generally cl...
Handle symmetry when given just the spacegroup name For CIF files with alternate structures (protein...
Switched to custom reader for CIF and mmCIF to more fully support their features and remove bugs
Add handling of space group symmetry, which allows using e.g. the primitive cell in computations and...
Added the ability to write structures, and improved the options for handling of the system & configu...
There was a bug that caused a crash when reading cif and mmcif files, and potentially some other for...
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...
What's Changed Fixed bug reading from mmcif files. by @paulsaxe in https://github.com/molssi-seamm/...
Currently in reading from MOPAC files. Also added support for active spaces via OPEN(n1,n2) and ROOT...
be generated by applying the symmetry operations of the space group to the representative special po...
Functionally identical to previous release; however, there was an issue creating the documentation w...
assigned. The addition of algorithmic methods in future versions of CIF dictionaries will allow many...
Handle .gz and .bz2 files for .sdf and .xyz extensions. Handle multi-structure XYZ files with a blan...
Fixed an oversight that preventing printing spins on the atoms, and storing them on the structure. A...
DOI
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