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Releases: molssi-seamm/read_structure_step

Enhancements to directory handling

23 Aug 18:11
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  • Changed the handling of paths to make them relative to the directory that the step is running in. In a loop, for instance, files are relative to the iteration directory.
  • When reading files, allow the syntax 'job:///...' to read files from another job. If the job number is omitted, so the prefix is 'job:///...', the top directory of the current job is used.

Added new names for systems and configurations

28 Jul 21:10
889278a
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  • Made the naming of systems and configurations consistent with the standard parameters for them in the GUI.
  • Removed all "from file" options, replacing them with "title", which means the title from the file, if it exists, or the filename if it doesn't.

Bugfix: Crash due to multiple slashes in titles in SDF files

16 Nov 19:25
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Merge pull request #51 from molssi-seamm/dev

Fixed crash due to multiple slashes in titles.

Added writers for CIF and mmCIF.

05 Nov 22:00
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Merge pull request #50 from molssi-seamm/dev

Added writers for CIF and mmCIF.

Initial changes to structure handling

02 Nov 11:32
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Moving towards the standard structure handling that has developed across SEAMM.

Add support for bonds in CIF files

30 Aug 23:43
444e31a
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Now correctly handle spacegroup symmetry and bonds in CIF files.

Added ability to select ranges of structures for XYZ and SDF files

28 Jul 10:11
fbd7d14
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Merge pull request #47 from molssi-seamm/dev

Fixed selection of ranges

Removed debug printing left accidentally

28 Jul 00:11
51197f3
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Merge pull request #46 from molssi-seamm/dev

Removed debug printing

Support for .gz and .bz2 files, and multi-structure .xyz files

27 Jul 22:26
6a5d258
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  • Handle .gz and .bz2 files for .sdf and .xyz extensions.
  • Handle multi-structure XYZ files with a blank line between records.

Bugfixes: improved output writing files.

06 Jul 20:01
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  • Fixed output of number of structures written to SDF files, which was off by 1.
  • Cleaned up the output for the write-structure step