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zhubonan
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aiida-castep
Interface with AiiDA to automate CASTEP calculations and preserve their provenance.
MIT License
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3
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Fix for empty lines
#25
asamli
closed
1 year ago
0
Fix for false maths library error
#24
asamli
closed
1 year ago
2
Processing Mulliken data fix
#23
asamli
closed
2 years ago
1
improve controlling mock via MOCK_CODE_BASE
#22
zhubonan
opened
2 years ago
0
Add AiiDA v2 compatibility
#21
zhubonan
closed
2 years ago
1
Added spin parsing to raw_parser
#20
asamli
closed
2 years ago
2
Catch cases where CASTEP recovers from LAPACK error
#19
zhubonan
opened
2 years ago
0
add aiida-pseudos support
#18
zhubonan
closed
2 years ago
1
pasing metadata.options to `CastepBaseWorkChain` for `CastepCalculation`
#17
zhubonan
opened
2 years ago
0
Fix a bug where weightless kpoints cannot be passed
#16
zhubonan
closed
2 years ago
1
Fixed typo in castep.py and issue with unweighted k-points in inpgen.py
#15
asamli
closed
2 years ago
1
Docs and bugfixes from a fresh install
#14
ml-evs
closed
2 years ago
5
Inherit from BaseRestartWorkflow in AiiDA core
#13
zhubonan
opened
2 years ago
1
Issue when importing GroupTypeString
#12
giovannipizzi
opened
3 years ago
1
decide what to do for the options input port for CastepBaseWorkChain
#11
zhubonan
opened
3 years ago
0
Multiple efermi energy
#10
zhubonan
opened
3 years ago
0
Add `WorkChain` tutorial
#9
zhubonan
opened
4 years ago
0
Let pseudopotential families support mixing OTFG, usp and upf
#8
zhubonan
opened
4 years ago
2
More robust raw parser to support iprint > 1
#7
zhubonan
opened
4 years ago
0
parse structure with kindnames
#6
zhubonan
opened
4 years ago
0
Write WorkChain tests
#5
zhubonan
opened
4 years ago
0
Migrate from GitLab
#4
zhubonan
closed
2 years ago
0
Add utility tool for investigating relaxation
#3
zhubonan
opened
4 years ago
0
Migrate CI from GitLab to GitHub actions
#2
zhubonan
closed
2 years ago
0
Update the return codes
#1
zhubonan
opened
4 years ago
0