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aiidateam
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aiida-quantumespresso-hp
MIT License
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Clean_workdir option for SelfConsistentHubbardWorkChain
#20
aim137
closed
2 years ago
1
Finding wrong atom type labels at an early stage
#19
aim137
opened
2 years ago
0
Merge/scfwc/u/u+v
#18
bastonero
closed
1 year ago
1
New outline+spin bug fix
#17
bastonero
closed
1 year ago
1
Upcoming Hubbard J: thinking largely
#16
bastonero
closed
1 year ago
2
Protocols: Add `get_builder_from_protocol` method to work chains
#15
mbercx
closed
1 year ago
1
Protocols: Add protocols for the `hp.x` work chains
#14
mbercx
closed
1 year ago
2
A new `SelfConsistentHubbardVWorkChain`
#13
MackeEric
closed
1 year ago
3
Allow to use ortho-atomic projectors for 'relax' as well
#12
MackeEric
closed
1 year ago
3
BUG: Wrong restart settings in run_scf_fixed_magnetic
#11
MackeEric
closed
1 year ago
6
Add more `help` to the `hp.x` calculation and work chains
#10
mbercx
opened
3 years ago
1
`HpCalculation`: rename `parent_scf` input to `parent_scf_folder`
#9
mbercx
opened
3 years ago
1
Allow relaxations with 'ortho-atomic' projection of orbitals
#8
MackeEric
closed
3 years ago
1
Add support for self-consistent computation of Hubbard V
#7
MackeEric
closed
1 year ago
2
`HpCalculation`: automatically mark invalidates cache
#6
sphuber
closed
3 years ago
0
Mark unrecoverable exit codes as `invalidates_cache=True`
#5
sphuber
closed
3 years ago
0
`PwCalculation`: add unit test for `hubbard_file` input
#4
sphuber
closed
1 year ago
1
Handling of the Hubbard V singlefile
#3
MackeEric
closed
3 years ago
4
`SelfConsistentHubbardWorkChain`: fix `run_scf_fixed_magnetic`
#2
sphuber
closed
3 years ago
2
Bug/Typo in run_scf_fixed_magnetic class
#1
MackeEric
closed
3 years ago
2
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