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Commits · 1.3.0
aiida-castep
Browse files
Mar 25, 2022
Merge branch 'dev'
· b575023c
Bonan Zhu
authored
Mar 25, 2022
View commits for tag 1.3.0
1.3.0
b575023c
Bump version to 1.3.0
· 87eafc85
Bonan Zhu
authored
Mar 25, 2022
87eafc85
Mar 12, 2022
Merge branch 'dev' of github.com:zhubonan/aiida-castep into dev
· c9cf93ef
Bonan Zhu
authored
Mar 12, 2022
View commits for tag 1.3.0a2
1.3.0a2
c9cf93ef
Fix a bug when handling errror of not having enough bands
· 5783d116
Bonan Zhu
authored
Mar 12, 2022
5783d116
Jan 25, 2022
Merge pull request
#14
from ml-evs/ml-evs/fixes
· b0e8f82f
Bonan Zhu
authored
Jan 25, 2022
View commits for tag 1.3.0a1
1.3.0a1
b0e8f82f
Fix a bug where weightless kpoints cannot be passed (
#16
)
· 5bc0d727
Bonan Zhu
authored
Jan 25, 2022
5bc0d727
Jan 13, 2022
Fix restart handling in bands
· b90705c2
Bonan Zhu
authored
Jan 13, 2022
b90705c2
Improve bands workchain and bug fix
· d33edc75
Bonan Zhu
authored
Jan 13, 2022
d33edc75
Nov 10, 2021
Correct for the param update code
· e92d75bc
Bonan Zhu
authored
Nov 10, 2021
e92d75bc
Enable update of nextra bands
· 4a0085ed
Bonan Zhu
authored
Nov 10, 2021
4a0085ed
Nov 06, 2021
Use latest aiida-core in the test
· c35f7d7f
Bonan Zhu
authored
Nov 06, 2021
c35f7d7f
Limit test.pypi upload
· b035bd95
Bonan Zhu
authored
Nov 06, 2021
b035bd95
Move mock_castep command test into db test collection
· baab8149
Bonan Zhu
authored
Nov 06, 2021
baab8149
Readme update
· 80b01e8a
Bonan Zhu
authored
Nov 06, 2021
80b01e8a
Include mock registry path
· 07d33080
Bonan Zhu
authored
Nov 06, 2021
07d33080
Try fix mock for github actions
· 86af6b69
Bonan Zhu
authored
Nov 06, 2021
86af6b69
Include links to the notebook in the first-calc guide
· 83b7f716
Bonan Zhu
authored
Nov 06, 2021
83b7f716
Adds workflow example notebook
· c6fd5698
Bonan Zhu
authored
Nov 06, 2021
c6fd5698
Add missing cmdline module
· 96b3901f
Bonan Zhu
authored
Nov 06, 2021
96b3901f
Nov 05, 2021
Update the example notebook
· 22937546
Bonan Zhu
authored
Nov 05, 2021
22937546
Add test for the mock commandline
· 91ff862e
Bonan Zhu
authored
Nov 05, 2021
91ff862e
Move the tests folder outside the pacakge
· 6ac4c6c2
Bonan Zhu
authored
Nov 05, 2021
6ac4c6c2
update CI script...
· 5b901176
Bonan Zhu
authored
Nov 05, 2021
5b901176
Add missing test file
· 67c398b0
Bonan Zhu
authored
Nov 05, 2021
67c398b0
Update CI to include pypi publishing
· 7820c228
Bonan Zhu
authored
Nov 05, 2021
7820c228
Update the docstring
· 6569d3eb
Bonan Zhu
authored
Nov 05, 2021
6569d3eb
Nov 04, 2021
Update default perc_extra_bands
· f66334a9
Bonan Zhu
authored
Nov 04, 2021
f66334a9
Added option to select gamma centred grid
· 93a1e932
Bonan Zhu
authored
Nov 04, 2021
93a1e932
Docstring update
· c32e90fa
Bonan Zhu
authored
Nov 04, 2021
c32e90fa
Bump version number
· 58be47da
Bonan Zhu
authored
Nov 04, 2021
58be47da
Enable occupation number checkings
· 2be548f7
Bonan Zhu
authored
Nov 04, 2021
2be548f7
Nov 02, 2021
Code clean up
· 8ab65496
Bonan Zhu
authored
Nov 02, 2021
8ab65496
Clean up old test code
· ed75a347
Bonan Zhu
authored
Nov 02, 2021
ed75a347
Added test for the castep_bin interface
· 65000821
Bonan Zhu
authored
Nov 02, 2021
65000821
Use RetrievedFileManager for parsing
· 42938a9d
Bonan Zhu
authored
Nov 02, 2021
42938a9d
Enable parsing temporaray file and castep_bin parser
· bb5a04e9
Bonan Zhu
authored
Nov 02, 2021
bb5a04e9
Improve the CastepbinFile parser
· 08ad24f2
Bonan Zhu
authored
Nov 02, 2021
08ad24f2
Oct 31, 2021
Fix git link
· 0c14c874
Bonan Zhu
authored
Oct 31, 2021
0c14c874
Fix setup link
· 02f8867e
Bonan Zhu
authored
Oct 31, 2021
02f8867e
Added CASTEP_BIN parsing interface
· 7525e05d
Bonan Zhu
authored
Oct 31, 2021
7525e05d
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