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Releases: molssi-seamm/read_structure_step

Corrected issue with documentation

27 Jan 19:49
fb88c50
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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

24 Jan 20:49
68c17e5
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  • 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

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
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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