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Releases: molssi-seamm/read_structure_step

Fixed bug reading cif and mmcif files

28 Oct 14:19
ca2eba8
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  • 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

26 Oct 13:57
aece41f
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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

20 Oct 22:18
3c16d3f
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Merge pull request #35 from molssi-seamm/dev

Updated for new open source mop and properties

Improved handling of SDF files

27 Sep 21:23
8a19838
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Added reading & writing properties, better handling of multiple structures, and ability to directly use gzipped files.

Improved handling of MOPAC .mop files

10 Sep 20:29
3e4f924
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Merge pull request #33 from molssi-seamm/dev

Improved handling of MOPAC mop files.

Better printing when reading CIF files.

05 Aug 18:27
91d8171
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Merge pull request #32 from molssi-seamm/dev

Printing any extra information from the CIF file reader.

Bugfix for relative paths

20 Jul 16:56
53080fe
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Fixed an issues with relative paths for files, ie '~/file.xyz'

Bug fix: error reading MMCIF files.

23 May 14:45
f78d199
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What's Changed

Full Changelog: 2022.5.7...2022.5.23

Improved support for CIF and MMCIF files.

07 May 09:20
cd39bf8
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Handle non-periodic mmcif files, including ones with NMR ensembles.

Adding space group symmetry to output

08 Feb 08:52
96060ed
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Handling space group symmetry when reading CIF files, and adding it to the output.
Also generally cleaned up and improved the output.