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Pull requests: oerc0122/castep_outputs

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Pull requests list

Update readme to be more accurate and link to docs documentation Improvements or additions to documentation
#175 opened Nov 7, 2024 by oerc0122 Loading…
@oerc0122
Add delocalised coordinates parsers enhancement New feature or request
#153 opened Jul 31, 2024 by oerc0122 Loading…
1
@oerc0122
Refactor *_fmt file parsers documentation Improvements or additions to documentation
#148 opened Jul 28, 2024 by oerc0122 Loading…
@oerc0122
Refactor efield parser documentation Improvements or additions to documentation
#147 opened Jul 28, 2024 by oerc0122 Loading…
@oerc0122
Refactor magres parsing enhancement New feature or request
#142 opened Jul 28, 2024 by oerc0122 Loading…
1
@oerc0122
5
Update .phonon parser to return all information from file enhancement New feature or request
#135 opened Jul 25, 2024 by oerc0122 Loading…
@oerc0122
1
Add deltascf parsing enhancement New feature or request
#130 opened Feb 24, 2024 by oerc0122 Loading…
1
@oerc0122
Add parsing for CoM removal enhancement New feature or request
#129 opened Feb 21, 2024 by oerc0122 Loading…
1
@oerc0122
Improve reporting of symmetry and constraints enhancement New feature or request
#128 opened Feb 21, 2024 by oerc0122 Loading…
@oerc0122
Fix issue with MD missing step 0 and capturing memory estimate bug Something isn't working
#127 opened Feb 21, 2024 by oerc0122 Loading…
@oerc0122
7
Make GH actions only run on changes to sources
#121 opened Feb 8, 2024 by oerc0122 • Draft
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