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oerc0122
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castep_outputs
Parser for CASTEP output files
BSD 3-Clause "New" or "Revised" License
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Pymatgen compatibility
#168
oerc0122
opened
1 hour ago
0
Add castep.md -> .h5md converter
#167
oerc0122
opened
1 hour ago
0
castep_outputs_tools library
#166
oerc0122
opened
1 hour ago
0
Update test_castep_outputs.yml
#165
oerc0122
closed
2 weeks ago
0
Tests only run on PR to "main"
#164
oerc0122
closed
2 weeks ago
0
Fix annotations through Ruff
#163
oerc0122
closed
3 days ago
7
Standardise quotes with ruff
#162
oerc0122
opened
3 weeks ago
0
Sort imports with ruff isort
#161
oerc0122
opened
3 weeks ago
2
Fix returns and anonymous bools
#160
oerc0122
opened
3 weeks ago
0
Add ruff and fix initial issues
#159
oerc0122
closed
4 days ago
0
Migrate to ruff
#158
oerc0122
closed
4 days ago
0
Add parser for polarisation
#157
oerc0122
opened
3 weeks ago
0
Add Parser for Elastic constants/Piezoelectric tensors
#156
oerc0122
opened
4 weeks ago
0
Improve test coverage for Block explicitly.
#155
oerc0122
opened
1 month ago
0
Update readme to reflect complete state
#154
oerc0122
closed
4 weeks ago
0
Add delocalised coordinates parsers
#153
oerc0122
opened
1 month ago
0
Rename `cnt` arg
#152
oerc0122
closed
1 month ago
0
Rewrite get_block to return oop style block
#151
oerc0122
closed
1 month ago
0
Refactor parse_standard_header
#150
oerc0122
opened
1 month ago
0
Consider object-oriented Block
#149
ajjackson
closed
1 month ago
3
Refactor *_fmt file parsers
#148
oerc0122
opened
1 month ago
0
Refactor efield parser
#147
oerc0122
opened
1 month ago
0
Docstrings
#146
oerc0122
opened
1 month ago
0
Fix per-species capture in phonon dos
#145
oerc0122
closed
1 month ago
0
Fix parsing of bands file header
#144
oerc0122
closed
1 month ago
1
Sort phonon parsing pylint to avoid other issues
#143
oerc0122
closed
1 month ago
0
Refactor magres parsing
#142
oerc0122
opened
1 month ago
0
No parser for `.epme`
#141
oerc0122
opened
1 month ago
0
No parser for `_current.dat`
#140
oerc0122
opened
1 month ago
0
Rework magres parser
#139
oerc0122
opened
1 month ago
0
phonon_dos not properly extracting species DOS
#138
oerc0122
closed
1 month ago
0
Bands file header not picked up (not standard)
#137
oerc0122
closed
1 month ago
0
Add parsing for castep utilities
#136
oerc0122
opened
1 month ago
0
Update .phonon parser to return all information from file
#135
oerc0122
opened
1 month ago
1
Fix gen_data following refactor
#134
oerc0122
closed
1 month ago
0
added functionality for reading .phonon files
#133
theloanerkit
closed
1 month ago
3
Rename AP in `cli.args`
#132
oerc0122
opened
1 month ago
0
Compile regexp in `normalize_key`
#131
oerc0122
opened
5 months ago
0
Add deltascf parsing
#130
oerc0122
opened
6 months ago
0
Add parsing for CoM removal
#129
oerc0122
opened
6 months ago
0
Improve reporting of symmetry and constraints
#128
oerc0122
opened
6 months ago
0
Fix issue with MD missing step 0 and capturing memory estimate
#127
oerc0122
opened
6 months ago
0
Update pylint.yml
#126
oerc0122
closed
6 months ago
0
Normalise dict keys for easier processing
#125
oerc0122
closed
5 months ago
0
Add `TypedDict`s to describe data returned from parsing methods
#124
oerc0122
closed
4 months ago
1
Cleanup SCF debug info
#123
oerc0122
opened
6 months ago
2
Use `pyproject.toml` for project metadata
#122
oerc0122
closed
6 months ago
2
Make GH actions only run on changes to sources
#121
oerc0122
opened
7 months ago
0
Create docs action
#120
oerc0122
closed
7 months ago
0
Make filters a `Flag` Enum to allow combinations
#119
oerc0122
closed
4 months ago
2
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