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aiidaplugins
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aiida-crystal17
A plugin for AiiDA, to run the CRYSTAL17 code
https://aiida-crystal17.readthedocs.io
GNU Lesser General Public License v3.0
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Adding HYBRID/NONLOCAL keywords + a bug fix
#38
ezpzbz
closed
1 year ago
6
[Feature] Adding `HYBRID` and `NONLOCAL` input parameters
#37
ezpzbz
closed
12 months ago
4
🚀 RELEASE: v0.11.0
#36
chrisjsewell
closed
3 years ago
1
⬆️ Update to aiida-core v1.4.0
#35
chrisjsewell
closed
3 years ago
1
Installation errors
#34
chrisjsewell
opened
4 years ago
5
Add D3 Dispersion Correction Input
#33
chrisjsewell
closed
4 years ago
0
Add PPAN properties calculation
#32
chrisjsewell
closed
4 years ago
1
Add parsing of CRYSTAL `ROTCRY` input
#31
chrisjsewell
closed
4 years ago
0
setup requirements hardcode aiida-core version
#30
yakutovicha
closed
3 years ago
1
Update Process defaults to use lambdas
#29
chrisjsewell
opened
4 years ago
0
Commit in aiida-core>1.0.0b breaks `CryPropertiesWorkChain.define`
#28
chrisjsewell
opened
4 years ago
0
Release v0.10.0b5
#27
chrisjsewell
closed
4 years ago
1
Various Improvements
#26
chrisjsewell
closed
4 years ago
1
please prefix entry points with 'crystal17.'
#25
ltalirz
closed
4 years ago
0
Update Properties calculations/workflow and add ECH3
#24
chrisjsewell
closed
4 years ago
1
Improve parsers
#23
chrisjsewell
closed
4 years ago
0
Pytest plugin
#22
chrisjsewell
closed
4 years ago
0
Programatically Access Test Resource Files
#21
chrisjsewell
closed
4 years ago
1
Test Pre commit in travis
#20
chrisjsewell
closed
4 years ago
2
Release v0.9.2b5
#19
chrisjsewell
closed
4 years ago
1
Add Basis Sets parser
#18
chrisjsewell
closed
4 years ago
1
Version Bump
#17
chrisjsewell
closed
4 years ago
1
add command line functions for parsing crystal stdout and stdin files
#16
chrisjsewell
closed
4 years ago
1
Update Documentation
#15
chrisjsewell
closed
4 years ago
1
Add pre-commit
#14
chrisjsewell
closed
4 years ago
2
minor fixes
#13
chrisjsewell
closed
4 years ago
1
Release v0.9.0b5
#12
chrisjsewell
closed
4 years ago
1
Upgrade to aiida v1.0.0b5
#11
chrisjsewell
closed
4 years ago
1
Re-work GULP calculations and add `gulp.fitting`
#10
chrisjsewell
closed
5 years ago
2
Run program directly from `crystal` executable
#9
chrisjsewell
closed
5 years ago
0
v0.6.0b3 release
#8
chrisjsewell
closed
5 years ago
1
Gulp fixes
#7
chrisjsewell
closed
5 years ago
1
Update to aiida-core v1.0.0b3
#6
chrisjsewell
closed
5 years ago
1
Add GULP computations
#5
chrisjsewell
closed
5 years ago
0
Add GULP calculations
#4
chrisjsewell
closed
5 years ago
1
Update to aiida-core v1.0.0b2 (#2)
#3
chrisjsewell
closed
5 years ago
1
Update to aiida-core v1.0.0b2
#2
chrisjsewell
closed
5 years ago
1
Add test of aiida v1.0 on python 3
#1
chrisjsewell
closed
5 years ago
0