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lsmo-epfl
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aiida-lsmo
AiiDA workflows for the LSMO laboratory at EPFL
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Validate yamls
#61
ltalirz
closed
3 years ago
2
test Cp2kMultistageDdec Workchain
#60
ltalirz
closed
3 years ago
1
irreproducible cp2k input files
#59
ltalirz
closed
3 years ago
0
Test cp2k binding energy
#58
ltalirz
closed
3 years ago
0
Test multicomp gcmc
#57
ltalirz
closed
3 years ago
1
add test for simulated annealing workchain
#56
ltalirz
closed
3 years ago
1
add test for multicomponent ads/des workchain
#55
ltalirz
closed
3 years ago
1
add examples for multi-component gcmc & ads/des work chains
#54
ltalirz
closed
3 years ago
1
add test for cp2k multistage workchain
#53
ltalirz
closed
3 years ago
0
add test for IsothermInflectionWorkchain
#52
ltalirz
closed
3 years ago
4
lint and format yaml files
#51
ltalirz
closed
3 years ago
0
Add WC for computing the isotherm in charged zeolites
#50
ltalirz
opened
3 years ago
2
update pre-commit dependencies
#49
ltalirz
closed
3 years ago
0
improve test coverage
#48
ltalirz
closed
3 years ago
2
docs: update simulated annealing
#47
ltalirz
closed
3 years ago
3
ASE 3.20 chokes on P1 symmetry
#46
ltalirz
closed
2 years ago
2
Add multicomp wc
#45
danieleongari
closed
3 years ago
2
Release/1.0.0
#44
yakutovicha
closed
4 years ago
0
fix zero-potential issue in the ForceFieldBuilder
#43
danieleongari
closed
4 years ago
0
`zero-potential` skipped when Raspa reads the force field file
#42
danieleongari
closed
4 years ago
2
Force field API for the Isotherm workchain.
#41
yakutovicha
closed
3 years ago
9
Add new feature to study adsorption-driven heat pumps
#40
danieleongari
closed
3 years ago
7
Urgent need to validate the parameters Dict
#39
danieleongari
closed
3 years ago
3
Adapt the cp2k parsers to the new aiida-cp2k package.
#38
yakutovicha
closed
4 years ago
5
Initial magnetization: complete 3rd and 4th raw of the periodic table
#37
yakutovicha
closed
4 years ago
2
Prepare release 1.0.0b2
#36
yakutovicha
closed
4 years ago
1
fix manifest
#35
ltalirz
closed
4 years ago
1
Add tests
#34
ltalirz
closed
4 years ago
2
Add tests
#33
ltalirz
closed
4 years ago
2
Inconsistent naming of multistage protocols
#32
danieleongari
closed
3 years ago
1
Doesn't work if pip install aiida-lsmo (without -e optioin)
#31
yakutovicha
closed
4 years ago
1
fix zeopp.parameters input in ZeoppMultistageDdecWorkChain
#30
danieleongari
closed
4 years ago
0
Release 1.0.0b1
#29
danieleongari
closed
4 years ago
0
Add ZeoIsotherm work chain
#28
danieleongari
closed
3 years ago
1
Move workchains to lsmo
#27
danieleongari
closed
4 years ago
0
Moving to b1
#26
danieleongari
closed
4 years ago
0
use dict_merge to fix overwriting metadata
#25
danieleongari
closed
4 years ago
0
[WIP] add ZeoliteIsotherm work chain
#24
ElMouba
closed
4 years ago
0
Add binding calc
#23
danieleongari
closed
4 years ago
1
Release 1.0.0a2
#22
yakutovicha
closed
4 years ago
0
fix mg issue
#21
danieleongari
closed
4 years ago
2
Towards alpha-2 release [WIP]
#20
danieleongari
closed
4 years ago
1
fixed-width docs
#19
ltalirz
closed
4 years ago
1
AiiDA sphinx extension: expose_inputs / expose_outputs not working on RTD
#18
danieleongari
closed
4 years ago
15
Release 1.0.0a1
#17
yakutovicha
closed
4 years ago
0
first draft of a complete documentation
#16
danieleongari
closed
4 years ago
1
Aiida 1.0
#15
ltalirz
closed
4 years ago
0
add/fix tests
#14
ltalirz
closed
4 years ago
1
Fix rtd
#13
ltalirz
closed
4 years ago
0
fix for documentation
#12
danieleongari
closed
4 years ago
0
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