aiidateam/aiida-quantumespresso issues and pull requests

Pull Request - State: closed - Opened by bastonero 8 months ago - 4 comments
Labels: type/enhancement, topic/workflows, topic/parsers, topic/calculations, priority/nice to have, pr/blocked

#1032 - `CLI`: launch workchains by protocols

Issue - State: open - Opened by bastonero 9 months ago
Labels: type/enhancement, topic/cli, priority/nice to have

#1031 - 🐛 BFGS double reset failure not parsed properly

Issue - State: open - Opened by mbercx 9 months ago - 1 comment
Labels: type/bug, topic/parsers, priority/important

#1030 - Troubleshooting matdyn.x output with imagimary component at Gamma

Issue - State: open - Opened by ecraddoc 9 months ago

#1029 - Add parse_retrieved_files option for the PP plugin.

Pull Request - State: closed - Opened by yakutovicha 9 months ago - 16 comments

#1028 - `XspectraCrystalWorkChain`: Enable Symmetry Data Inputs

Pull Request - State: closed - Opened by PNOGillespie 9 months ago - 7 comments

#1027 - After override pseudos namespace I got an extra layer of `pseudo/pseudo` and the calculation crash

Issue - State: closed - Opened by unkcpz 10 months ago - 2 comments

#1026 - `get_xspectra_structures`: Refactor and Improve Code

Pull Request - State: closed - Opened by PNOGillespie 10 months ago - 2 comments

#1025 - Bug:: PwBandsWorkChain (Restart Failure): Incomplete Band Structure

Issue - State: open - Opened by AndresOrtegaGuerrero 10 months ago

#1024 - Release `v4.6.0`

Pull Request - State: closed - Opened by mbercx 10 months ago - 1 comment

#1023 - Fix Select Atoms in Relax Calculation

Issue - State: closed - Opened by mikeatm 11 months ago - 1 comment

#1022 - Feat: pop None inputs specified in overrides

Pull Request - State: open - Opened by bastonero 11 months ago - 3 comments

#1022 - Feat: pop None inputs specified in overrides

Pull Request - State: open - Opened by bastonero 11 months ago - 1 comment

#1021 - Bands from protocol: fix `bands_kpoints` overrides

Pull Request - State: closed - Opened by bastonero 11 months ago

#1021 - Bands from protocol: fix `bands_kpoints` overrides

Pull Request - State: closed - Opened by bastonero 11 months ago

#1020 - PwBandsWorkChain: the get_builder_from_protocol does not override `bands_kpoints`

Issue - State: closed - Opened by bastonero 11 months ago

#1020 - PwBandsWorkChain: the get_builder_from_protocol does not override `bands_kpoints`

Issue - State: closed - Opened by bastonero 11 months ago

#1019 - CLI: add test for data structure import

Pull Request - State: closed - Opened by bastonero 11 months ago - 1 comment

#1019 - CLI: add test for data structure import

Pull Request - State: closed - Opened by bastonero 11 months ago - 1 comment

#1018 - CLI: fix import of StructureData from QE input file

Pull Request - State: closed - Opened by bastonero 11 months ago

#1017 - `PhCalculation`: add symmetry related exit codes

Pull Request - State: closed - Opened by bastonero 11 months ago - 2 comments

#1016 - add `should_run_scf` for PwBandsWorkChain

Pull Request - State: open - Opened by superstar54 11 months ago

#1015 - Caching mechanism does not distinguish HubbardStructureData from StructureData

Issue - State: open - Opened by mikibonacci 11 months ago - 2 comments

#1015 - Caching mechanism does not distinguish HubbardStructureData from StructureData

Issue - State: open - Opened by mikibonacci 11 months ago - 2 comments
Labels: topic/dependencies

#1014 - PwBaseWorkchain Scheduler Outage handling.

Issue - State: closed - Opened by mikeatm 11 months ago - 3 comments

#1014 - PwBaseWorkchain Scheduler Outage handling.

Issue - State: closed - Opened by mikeatm 11 months ago - 3 comments

#1013 - XPS: Fix inputs for molecules

Pull Request - State: closed - Opened by mhdzbert 12 months ago - 3 comments

#1012 - `PwBaseWorkChain`: Always do full restart for `ERROR_OUT_OF_WALLTIME`

Pull Request - State: closed - Opened by mbercx 12 months ago - 10 comments

#1011 - First steps to make protocols scheduler agnostic

Pull Request - State: open - Opened by t-reents about 1 year ago - 5 comments

#1010 - PwBandsWorkchain.get_builder_from_protocol() not working on SGE machines

Issue - State: open - Opened by stevenbos123 about 1 year ago - 11 comments

#1009 - 🚀 Release `v4.5.1`

Pull Request - State: closed - Opened by mbercx about 1 year ago

#1008 - 📚 `CHANGELOG.md`: improve release notes for `v4.5.0`

Pull Request - State: closed - Opened by mbercx about 1 year ago - 1 comment

#1007 - `seekpath_structure_analysis`: `HubbardStructureData` compatibility

Pull Request - State: closed - Opened by mbercx about 1 year ago - 10 comments

#1006 - `PhBaseWorkChain`: skip q-points validation if ports are excluded

Pull Request - State: closed - Opened by mbercx about 1 year ago - 2 comments

#1005 - Bug: `PhBaseWorkChain.set_qpoints` doesn't work as expected

Pull Request - State: closed - Opened by bastonero about 1 year ago
Labels: type/bug, priority/critical

#1004 - `PhBaseWorkChain`: the new `set_qpoints` is untested and broken

Issue - State: closed - Opened by bastonero about 1 year ago - 2 comments
Labels: type/bug, topic/workflows, priority/critical

#1003 - Fixing grant for HORIZON-EUROHPC-JU-2021-COE-1 in the readme file

Pull Request - State: closed - Opened by mikibonacci about 1 year ago - 1 comment

#1002 - Release `v4.5.0`

Pull Request - State: closed - Opened by sphuber about 1 year ago - 3 comments

#1001 - `PhBaseWorkChain`: incompatible FFT grid error doesn't have an exit code

Issue - State: closed - Opened by bastonero about 1 year ago - 2 comments

#1000 - Docs: Remove `aiida.manage.configuration.load_documentation_profile`

Pull Request - State: open - Opened by sphuber about 1 year ago

#1000 - Docs: Remove `aiida.manage.configuration.load_documentation_profile`

Pull Request - State: closed - Opened by sphuber about 1 year ago

#999 - PwBandsWorkChain is not compatible with HubbardStructureData

Issue - State: closed - Opened by AndresOrtegaGuerrero about 1 year ago

#999 - PwBandsWorkChain is not compatible with HubbardStructureData

Issue - State: open - Opened by AndresOrtegaGuerrero about 1 year ago

#998 - adapting BandsWorkChain for HubbardStructureData

Pull Request - State: open - Opened by AndresOrtegaGuerrero about 1 year ago

#998 - adapting BandsWorkChain for HubbardStructureData

Pull Request - State: closed - Opened by AndresOrtegaGuerrero about 1 year ago - 16 comments

#997 - Protocols: Update k-point sampling protocols

Pull Request - State: open - Opened by mbercx about 1 year ago

#997 - Protocols: Update k-point sampling protocols

Pull Request - State: open - Opened by mbercx about 1 year ago

#996 - `Hubbard`: add useful utility functions

Pull Request - State: closed - Opened by bastonero about 1 year ago - 3 comments
Labels: type/enhancement, priority/important, topic/utilities

#996 - `Hubbard`: add useful utility functions

Pull Request - State: open - Opened by bastonero about 1 year ago - 2 comments
Labels: type/enhancement, priority/important, topic/utilities

#995 - Tests: Revert change to `fixture_code`

Pull Request - State: closed - Opened by mbercx about 1 year ago

#994 - Bump default SSSP version in protocol to v1.3

Pull Request - State: closed - Opened by unkcpz about 1 year ago - 11 comments

#993 - Fix/988/pdosworkchain

Pull Request - State: closed - Opened by AndresOrtegaGuerrero about 1 year ago

#992 - Fix Except PdosWorkChain when tot_magnetization is used

Pull Request - State: closed - Opened by AndresOrtegaGuerrero about 1 year ago - 1 comment

#991 - Problematic translation in `HubbardStructureData`

Issue - State: open - Opened by t-reents about 1 year ago - 3 comments

#990 - xmlschema dep to 2.x

Pull Request - State: closed - Opened by rikigigi about 1 year ago - 2 comments

#990 - xmlschema dep to 2.x

Pull Request - State: closed - Opened by rikigigi about 1 year ago - 2 comments

#989 - xmlschema==1.11.3 not working with python 3.12

Issue - State: closed - Opened by rikigigi about 1 year ago - 3 comments

#989 - xmlschema==1.11.3 not working with python 3.12

Issue - State: closed - Opened by rikigigi about 1 year ago - 3 comments

#988 - PdosWorkChain except when tot_magnetization is used

Issue - State: closed - Opened by AndresOrtegaGuerrero about 1 year ago

#987 - 👌 `PwBaseWorkChain`: Improve handling of SCF convergence issues

Pull Request - State: open - Opened by mbercx about 1 year ago - 1 comment

#987 - 👌 `PwBaseWorkChain`: Improve handling of SCF convergence issues

Pull Request - State: open - Opened by mbercx about 1 year ago

#986 - `PhBaseWorkChain`: better handler for convergence

Pull Request - State: open - Opened by bastonero about 1 year ago

#985 - `PwBaseWorkChain`: handler for BFGS history failure

Pull Request - State: closed - Opened by bastonero about 1 year ago - 7 comments

#984 - Fix `max_iterations` not overridden and add tests for `PhBaseWorkChain` protocols

Pull Request - State: closed - Opened by bastonero about 1 year ago

#983 - `PpCalculation`: Allow `PLOT.output_format` to be specified

Issue - State: open - Opened by sphuber over 1 year ago - 1 comment
Labels: topic/calculations, type/accepted feature, priority/nice to have

#982 - IEEE_INVALID_FLAG causes PWCalculation exception

Issue - State: closed - Opened by hothello over 1 year ago - 2 comments

GitHub / aiidateam/aiida-quantumespresso issues and pull requests