Ecosyste.ms: Issues

An open API service for providing issue and pull request metadata for open source projects.

GitHub / aiidateam/aiida-quantumespresso issues and pull requests

#1047 - `XspectraCrystalWorkChain`: Fix Input Bugs

Pull Request - State: open - Opened by PNOGillespie 14 days ago - 1 comment

#1045 - Internet trafflic consumption when running local calculations

Issue - State: closed - Opened by epatyukova 23 days ago - 12 comments

#1044 - adding nbands_factor logic into PdosWorkChain

Pull Request - State: open - Opened by AndresOrtegaGuerrero about 2 months ago

#1042 - `CLI`: `aiida-qe workflow launch` fails with `KeyError: 'NAMELISTS'`

Issue - State: closed - Opened by GeigerJ2 3 months ago - 3 comments

#1040 - ✨ Add the XML schema for Quantum ESPRESSO v7.3.1 `pw.x`

Pull Request - State: closed - Opened by mbercx 4 months ago - 7 comments

#1039 - CLI: Fix bug in `aiida-quantumespresso workflow launch pw-base`

Pull Request - State: closed - Opened by sphuber 5 months ago - 1 comment

#1038 - Docs: Fix build by pinning `sphinx-autoapi~=3.0.0`

Pull Request - State: closed - Opened by sphuber 5 months ago

#1037 - `Feature`: Add automatic setup of QE binaries

Issue - State: open - Opened by t-reents 5 months ago

#1036 - Try to fix the RTD build

Pull Request - State: closed - Opened by mbercx 5 months ago - 1 comment
Labels: priority/critical, topic/documentation

#1035 - `PwCalculation` Input Validator assumes "parameters" is given

Issue - State: open - Opened by eric-read 5 months ago - 1 comment

#1034 - PhParser: allow for pattern initialization

Pull Request - State: open - Opened by bastonero 5 months ago
Labels: topic/parsers, priority/important, pr/blocked

#1033 - Basic implementation of `bands.x`

Pull Request - State: closed - Opened by bastonero 5 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 6 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 6 months ago - 1 comment
Labels: type/bug, topic/parsers, priority/important

#1029 - Add parse_retrieved_files option for the PP plugin.

Pull Request - State: open - Opened by yakutovicha 6 months ago - 14 comments

#1028 - `XspectraCrystalWorkChain`: Enable Symmetry Data Inputs

Pull Request - State: closed - Opened by PNOGillespie 6 months ago - 7 comments

#1026 - `get_xspectra_structures`: Refactor and Improve Code

Pull Request - State: closed - Opened by PNOGillespie 7 months ago - 2 comments

#1024 - Release `v4.6.0`

Pull Request - State: closed - Opened by mbercx 7 months ago - 1 comment

#1023 - Fix Select Atoms in Relax Calculation

Issue - State: closed - Opened by mikeatm 8 months ago - 1 comment

#1022 - Feat: pop None inputs specified in overrides

Pull Request - State: open - Opened by bastonero 8 months ago - 1 comment

#1022 - Feat: pop None inputs specified in overrides

Pull Request - State: open - Opened by bastonero 8 months ago - 3 comments

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

Pull Request - State: closed - Opened by bastonero 8 months ago

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

Pull Request - State: closed - Opened by bastonero 8 months ago

#1019 - CLI: add test for data structure import

Pull Request - State: closed - Opened by bastonero 8 months ago - 1 comment

#1019 - CLI: add test for data structure import

Pull Request - State: closed - Opened by bastonero 8 months ago - 1 comment

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

Pull Request - State: closed - Opened by bastonero 8 months ago

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

Pull Request - State: closed - Opened by bastonero 8 months ago - 2 comments

#1016 - add `should_run_scf` for PwBandsWorkChain

Pull Request - State: open - Opened by superstar54 8 months ago

#1015 - Caching mechanism does not distinguish HubbardStructureData from StructureData

Issue - State: open - Opened by mikibonacci 8 months ago - 2 comments
Labels: topic/dependencies

#1014 - PwBaseWorkchain Scheduler Outage handling.

Issue - State: closed - Opened by mikeatm 9 months ago - 3 comments

#1014 - PwBaseWorkchain Scheduler Outage handling.

Issue - State: closed - Opened by mikeatm 9 months ago - 3 comments

#1013 - XPS: Fix inputs for molecules

Pull Request - State: closed - Opened by mhdzbert 9 months ago - 3 comments

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

Pull Request - State: open - Opened by mbercx 9 months ago - 4 comments

#1011 - First steps to make protocols scheduler agnostic

Pull Request - State: open - Opened by t-reents 9 months ago - 2 comments

#1009 - 🚀 Release `v4.5.1`

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

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

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

#1007 - `seekpath_structure_analysis`: `HubbardStructureData` compatibility

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

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

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

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

Pull Request - State: closed - Opened by bastonero 10 months ago
Labels: type/bug, priority/critical

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

Issue - State: closed - Opened by bastonero 10 months 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 10 months ago - 1 comment

#1002 - Release `v4.5.0`

Pull Request - State: closed - Opened by sphuber 11 months ago - 3 comments

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

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

#998 - adapting BandsWorkChain for HubbardStructureData

Pull Request - State: closed - Opened by AndresOrtegaGuerrero 12 months ago - 16 comments

#998 - adapting BandsWorkChain for HubbardStructureData

Pull Request - State: open - Opened by AndresOrtegaGuerrero 12 months ago

#997 - Protocols: Update k-point sampling protocols

Pull Request - State: open - Opened by mbercx 12 months ago

#997 - Protocols: Update k-point sampling protocols

Pull Request - State: open - Opened by mbercx 12 months ago

#996 - `Hubbard`: add useful utility functions

Pull Request - State: open - Opened by bastonero 12 months ago - 2 comments
Labels: type/enhancement, priority/important, topic/utilities

#996 - `Hubbard`: add useful utility functions

Pull Request - State: open - Opened by bastonero 12 months ago - 2 comments
Labels: type/enhancement, priority/important, topic/utilities

#995 - Tests: Revert change to `fixture_code`

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

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

Pull Request - State: closed - Opened by unkcpz 12 months ago - 11 comments

#993 - Fix/988/pdosworkchain

Pull Request - State: closed - Opened by AndresOrtegaGuerrero 12 months ago

#992 - Fix Except PdosWorkChain when tot_magnetization is used

Pull Request - State: closed - Opened by AndresOrtegaGuerrero 12 months ago - 1 comment

#991 - Problematic translation in `HubbardStructureData`

Issue - State: open - Opened by t-reents 12 months ago - 3 comments

#990 - xmlschema dep to 2.x

Pull Request - State: closed - Opened by rikigigi 12 months ago - 2 comments

#990 - xmlschema dep to 2.x

Pull Request - State: closed - Opened by rikigigi 12 months ago - 2 comments

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

Issue - State: closed - Opened by rikigigi 12 months ago - 3 comments

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

Issue - State: closed - Opened by rikigigi 12 months ago - 3 comments

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

Pull Request - State: open - Opened by mbercx 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

#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

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

Issue - State: open - Opened by sphuber about 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 about 1 year ago - 2 comments

#981 - Customised docker image for running calculation out-of-box

Pull Request - State: open - Opened by unkcpz about 1 year ago - 3 comments

#980 - Customised docker image for running calculation out-of-box

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

#979 - Devops: Address various deprecation warnings from `aiida-core`

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

#978 - Docs: Address warning from `pydata-sphinx-theme`

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

#977 - Dependencies: Update `pydantic~=2.4`

Pull Request - State: closed - Opened by sphuber about 1 year ago - 4 comments

#976 - `PwCalculation`: Incorrect exit message for `ERROR_CHARGE_IS_WRONG`

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

#975 - `OpenGridCalculation`: Add the `output_parameters` output to the spec

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

#974 - `Q2rCalculation`: Add the `output_parameters` output to the spec

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

#973 - Docs: Fix broken build by updating `sphinx-autoapi~=3.0`

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

#973 - Docs: Fix broken build by updating `sphinx-autoapi~=3.0`

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

#972 - Fix tot magnetization base

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

#971 - q2r "output_parameters"

Issue - State: closed - Opened by hungdt about 1 year ago - 1 comment

#971 - q2r "output_parameters"

Issue - State: closed - Opened by hungdt about 1 year ago - 1 comment

#970 - KeyError: 'CONTROL'

Issue - State: open - Opened by alinelena about 1 year ago - 7 comments

#969 - XAS: Enable Correct Parsing of Hubbard and Magnetic Data

Pull Request - State: closed - Opened by PNOGillespie about 1 year ago - 4 comments

#968 - RelaxWorkChain should use restart_mode restart when max_wall

Issue - State: open - Opened by AndresOrtegaGuerrero about 1 year ago - 15 comments

#967 - `PwCalculation`: Fix validation of resources input

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

#967 - `PwCalculation`: Fix validation of resources input

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

#966 - The `max_iterations` is not overridden for `PwBaseWorkChain`

Issue - State: open - Opened by bastonero about 1 year ago - 1 comment
Labels: type/bug, topic/workflows, topic/protocol

#966 - The `max_iterations` is not overridden for `PwBaseWorkChain`

Issue - State: closed - Opened by bastonero about 1 year ago - 1 comment
Labels: type/bug, topic/workflows, topic/protocol