issues
search
aiidateam
/
aiida-quantumespresso-hp
MIT License
3
stars
0
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
Parser: give the possibility of parsing the HUBBARD.dat following only what was given in inputs
#70
bastonero
opened
1 week ago
0
Protocols: update `dist_thr` to be tighter
#69
bastonero
opened
1 week ago
0
Fix the convergence check in self-consistent workflow
#68
bastonero
closed
5 months ago
2
Add exit code for relabelling failure
#67
bastonero
opened
5 months ago
0
Do not allow relabelling if spin configuration changes
#66
bastonero
opened
5 months ago
0
Tests: bump SSSP version to 1.3 and update regression
#65
bastonero
closed
7 months ago
0
HpParser: fix q-points/atoms output corner case
#64
bastonero
closed
7 months ago
1
`SelfConsistentHubbardWorkChain`: Relabeling of `HubbardStructure` if relaxations are skipped
#63
t-reents
closed
5 months ago
4
Add `init_walltime` input.
#62
t-reents
closed
5 months ago
0
`SelfConsistentHubbardWorkChain`: Missing relabeling when skipping relaxation
#61
t-reents
closed
5 months ago
5
`HpParallelizeAtomsWorkChain`: Hard coded walltime in init
#60
t-reents
closed
5 months ago
2
Add more control over the number of submitted `WorkChains`
#59
t-reents
closed
9 months ago
4
Exit code for early stop due to Fermi shift
#58
bastonero
closed
9 months ago
1
`HpCalculation`: Stopping due to Fermi energy shift is not parsed
#57
t-reents
closed
9 months ago
2
Fix exit status when convergence is not met
#56
bastonero
closed
10 months ago
3
Bug: exit status 0 even when self-consistency is not reached
#55
bastonero
closed
10 months ago
0
Fix convergence error handler to prevent exceeding niter_max of 500
#54
t-reents
closed
10 months ago
8
Feature: add nearest neighbours analysis
#53
bastonero
opened
10 months ago
0
Add more control over the number of submitted `WorkChains`
#52
t-reents
closed
9 months ago
4
Fix bug in regex for perturbed atoms
#51
t-reents
closed
10 months ago
1
Small fixes to the basic tutorial
#50
mbercx
closed
10 months ago
0
Fix the supported Quantum ESPRESSO version
#49
mbercx
closed
10 months ago
0
`HpBaseWorkChain`: Convergence error-handler
#48
t-reents
closed
10 months ago
2
Feat: clean the workdirs at each iteration
#47
bastonero
closed
10 months ago
0
`Parser`: fix typo in the q point regex matching
#46
bastonero
closed
1 year ago
0
Workflows: add the `skip_relax_iterations` logic
#45
bastonero
closed
10 months ago
0
Workflows: avoid relabeling multiple times bug
#44
bastonero
closed
1 year ago
0
`HpCalculation`: add more exit codes
#43
bastonero
closed
10 months ago
1
Workflows: change logic for relabeling +V case
#42
bastonero
closed
10 months ago
0
♻️ REFACTOR: move basic parsing into `BaseParser` class
#41
bastonero
opened
1 year ago
2
Workflows: fix logic for relabeling
#40
bastonero
closed
1 year ago
0
Update front page: `README` and description of the project
#39
bastonero
opened
1 year ago
0
HpCalculation: exit code and handler for cholesky
#38
bastonero
closed
1 year ago
1
`Hubbard`: fix not overridden `max_iterations`
#37
bastonero
closed
1 year ago
1
`Docs`: add the documentation 📓
#36
bastonero
closed
1 year ago
0
`HpCalculation`: add exit code for "Cholesky error"
#35
bastonero
closed
1 year ago
0
`HpBaseWorkChain`: implement restart from last q point `process_handler`
#34
bastonero
opened
1 year ago
0
Do not `clean_workidr` of the SCF steps before the HP is done
#33
bastonero
closed
1 year ago
2
Development: Support QuantumESPRESSO `v7.2`
#32
bastonero
closed
1 year ago
4
Reorder Hubbard atoms with `HubbardStructureData`
#31
bastonero
closed
1 year ago
3
Dependencies: Migrate to `aiida-core` v2.0
#30
mbercx
closed
1 year ago
8
Improving the `Parser` for Hubbard V
#29
bastonero
closed
1 year ago
1
Bug: unable to parallelize over intersite atoms
#28
bastonero
closed
1 year ago
2
Dependencies: remove `aiida-sssp`
#27
sphuber
closed
2 years ago
0
DevOps: Update Python version requirements
#26
sphuber
closed
2 years ago
0
DevOps: Move the source directory into `src/`
#25
sphuber
closed
2 years ago
0
DevOps: update pre-commit dependencies, add `isort` and `flynt`
#24
sphuber
closed
2 years ago
0
DevOps: adopt PEP 621 and move build spec to `pyproject.toml`
#23
sphuber
closed
2 years ago
0
DevOps: fix the CI workflow
#22
sphuber
closed
2 years ago
0
Tracking provenance of Hubbard node
#21
aim137
closed
1 year ago
2
Next