Ecosyste.ms: Issues

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GitHub / aiidateam/aiida-quantumespresso issues and pull requests

#963 - Update qe compatible badget in README.md

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

#962 - Ph Symmetry labels not correct when Raman active

Issue - State: open - Opened by mkotiuga over 1 year ago - 1 comment
Labels: type/bug, topic/parsers, priority/nice to have

#961 - PwBaseCalculations number of electron_maxstep is fixed and repeat the same simulation

Issue - State: open - Opened by AndresOrtegaGuerrero over 1 year ago - 15 comments
Labels: type/enhancement, topic/workflows, priority/important

#960 - Devops: Remove Python 3.8 from the nightly workflow matrix

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

#958 - Support calculating the XPS spectra of the atoms specific by indices

Pull Request - State: closed - Opened by superstar54 over 1 year ago - 4 comments
Labels: type/enhancement

#957 - BUG in the ions sections in case tehre are no settings: I set fixed coords to None

Pull Request - State: closed - Opened by cpignedoli over 1 year ago - 5 comments

#955 - Matdyn Q2R 2D Structure/ loto_2d

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

#953 - Revisit `BaseParser` when integrating into `PwParser`

Issue - State: open - Opened by mbercx over 1 year ago
Labels: discussion required, topic/parsers, type/refactoring

#952 - `PwRelaxWorkChain`: Revisit work chain logic

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

#951 - Release `v4.4.0`

Pull Request - State: closed - Opened by mbercx over 1 year ago - 4 comments

#950 - Drop `output_` prefix in output ports

Issue - State: open - Opened by mbercx over 1 year ago - 2 comments
Labels: type/enhancement, topic/calculations, priority/nice to have

#949 - Docs: Small improvements to "Installation" page

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

#948 - documentation of workflow capabilities

Issue - State: open - Opened by ltalirz over 1 year ago - 2 comments
Labels: priority/important, topic/documentation

#947 - Protocols: Extend protocol concept to `CalcJob` classes

Issue - State: open - Opened by mbercx over 1 year ago
Labels: type/enhancement, topic/calculations, priority/nice to have, topic/protocol

#946 - Docs: use `sphinx-book-theme`

Pull Request - State: closed - Opened by mbercx over 1 year ago - 3 comments

#944 - 👌 Make plugin classes importable from second level modules

Issue - State: open - Opened by mbercx over 1 year ago
Labels: type/enhancement, priority/nice to have

#943 - Devops: Update `tox` configuration

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

#942 - Tests: Catch warning in `restart_mode` test for `PwBaseWorkChain`

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

#941 - Dependencies: restrict `pydantic` to at least `1.10.8`

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

#939 - 🗑 Deprecate `ADDITIONAL_RETRIEVE_LIST` setting in favor of option

Issue - State: open - Opened by mbercx over 1 year ago
Labels: topic/calculations, priority/nice to have, type/deprecation

#938 - Support restart from file when ionic minimization cycle did not converge after the maximum number of steps.

Issue - State: open - Opened by superstar54 over 1 year ago - 2 comments
Labels: type/enhancement

#936 - fix lda_plus_u_calculation in output_parameters

Pull Request - State: open - Opened by superstar54 over 1 year ago - 8 comments

#935 - `lda_plus_u_calculation` in output_parameters is wrong

Issue - State: open - Opened by superstar54 over 1 year ago - 1 comment
Labels: type/bug

#934 - 📚 Docs: Add first version of `PwRelaxWorkChain` how to

Pull Request - State: open - Opened by mbercx over 1 year ago - 2 comments

#933 - Remove useless fixture pseudos folder

Pull Request - State: closed - Opened by unkcpz over 1 year ago - 2 comments

#932 - 📚 DOCS: Convert autodoc elements to Markdown

Issue - State: open - Opened by mbercx over 1 year ago
Labels: priority/nice to have, topic/documentation

#931 - Protocols: Add `aiida-pseudo` install command to `ValueError`

Issue - State: open - Opened by mbercx over 1 year ago
Labels: type/enhancement, priority/nice to have, topic/protocol

#931 - Protocols: Add `aiida-pseudo` install command to `ValueError`

Issue - State: open - Opened by mbercx over 1 year ago
Labels: type/enhancement, priority/nice to have, topic/protocol

#930 - Docs: Add how-to for `PwCalculationTools.get_scf_accuracy`

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

#929 - Docs: Switch to using MyST Markdown

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

#928 - Bump Python version for RTD build

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

#928 - Bump Python version for RTD build

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

#928 - Bump Python version for RTD build

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

#927 - `PwCalculation`: refactor `parent_folder` validation

Pull Request - State: closed - Opened by mbercx over 1 year ago - 6 comments

#926 - `BasePwCpInputGenerator`: Remove superfluous validation

Pull Request - State: closed - Opened by mbercx over 1 year ago - 7 comments

#925 - Fix breaking changes `CHANGELOG.md`

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

#925 - Fix breaking changes `CHANGELOG.md`

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

#924 - 📚Docs: Switch to using MyST Markdown

Issue - State: closed - Opened by mbercx over 1 year ago
Labels: topic/documentation

#924 - 📚Docs: Switch to using MyST Markdown

Issue - State: closed - Opened by mbercx over 1 year ago
Labels: topic/documentation

#923 - `PwBaseWorkChain`: Add outputs of final `PwCalculation` when failed

Issue - State: open - Opened by mbercx over 1 year ago - 4 comments
Labels: type/enhancement, topic/workflows, priority/nice to have

#923 - `PwBaseWorkChain`: Add outputs of final `PwCalculation` when failed

Issue - State: open - Opened by mbercx over 1 year ago - 4 comments
Labels: type/enhancement, topic/workflows, priority/nice to have

#922 - Use proper validators instead of raising errors in `prepare_for_submission()`

Issue - State: open - Opened by mbercx over 1 year ago - 2 comments
Labels: type/enhancement, topic/calculations, priority/important

#922 - Use proper validators instead of raising errors in `prepare_for_submission()`

Issue - State: open - Opened by mbercx over 1 year ago - 2 comments
Labels: type/enhancement, topic/calculations, priority/important

#922 - Use proper validators instead of raising errors in `prepare_for_submission()`

Issue - State: open - Opened by mbercx over 1 year ago - 2 comments
Labels: type/enhancement, topic/calculations, priority/important

#921 - Devops: Add script to update `CHANGELOG.md`

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

#920 - 🚀 Release `v4.3.0`

Pull Request - State: closed - Opened by mbercx over 1 year ago - 8 comments

#920 - 🚀 Release `v4.3.0`

Pull Request - State: closed - Opened by mbercx over 1 year ago - 8 comments

#919 - Protocols: Set `clean_workdir` default to `False`

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

#918 - `EpwCalculation`: Allow restart from previous `epw.x` run

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

#917 - `EpwCalculation`: Allow for restarts from previous `epw.x` runs

Issue - State: open - Opened by mbercx over 1 year ago
Labels: type/enhancement, topic/calculations

#917 - `EpwCalculation`: Allow for restarts from previous `epw.x` runs

Issue - State: open - Opened by mbercx over 1 year ago
Labels: type/enhancement, topic/calculations

#916 - Docs: Add documentation on restart usage and logic

Issue - State: open - Opened by mbercx over 1 year ago
Labels: priority/important, topic/documentation

#916 - Docs: Add documentation on restart usage and logic

Issue - State: open - Opened by mbercx over 1 year ago
Labels: priority/important, topic/documentation

#915 - Protocols: Set default of `clean_workdir` to `False`?

Issue - State: closed - Opened by mbercx over 1 year ago - 1 comment
Labels: discussion required, priority/nice to have, topic/protocol

#915 - Protocols: Set default of `clean_workdir` to `False`?

Issue - State: closed - Opened by mbercx over 1 year ago - 1 comment
Labels: discussion required, priority/nice to have, topic/protocol

#915 - Protocols: Set default of `clean_workdir` to `False`?

Issue - State: closed - Opened by mbercx over 1 year ago - 1 comment
Labels: discussion required, priority/nice to have, topic/protocol

#913 - ``PwCalculation``: add exit code and handler for ``scale_h`` error

Pull Request - State: closed - Opened by bastonero over 1 year ago - 6 comments

#913 - ``PwCalculation``: add exit code and handler for ``scale_h`` error

Pull Request - State: closed - Opened by bastonero over 1 year ago - 6 comments

#912 - ``PwBaseWorkChain``: improve diagonalization handler

Pull Request - State: closed - Opened by bastonero over 1 year ago - 5 comments

#912 - ``PwBaseWorkChain``: improve diagonalization handler

Pull Request - State: closed - Opened by bastonero over 1 year ago - 5 comments

#912 - ``PwBaseWorkChain``: improve diagonalization handler

Pull Request - State: closed - Opened by bastonero over 1 year ago - 5 comments

#911 - Having pw schema XML support all valide disk_io options

Pull Request - State: closed - Opened by unkcpz over 1 year ago - 3 comments

#911 - Having pw schema XML support all valide disk_io options

Pull Request - State: closed - Opened by unkcpz over 1 year ago - 3 comments

#910 - Docs: Fix the intersphinx URL of the AiiDA documentation

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

#910 - Docs: Fix the intersphinx URL of the AiiDA documentation

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

#909 - Fix `cli` for hubbard inputs

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

#909 - Fix `cli` for hubbard inputs

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

#908 - The schema needs to updated to support more disk_io settings

Issue - State: closed - Opened by unkcpz over 1 year ago - 7 comments

#908 - The schema needs to updated to support more disk_io settings

Issue - State: closed - Opened by unkcpz over 1 year ago - 7 comments

#907 - Periodicity: StructureData

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

#907 - Periodicity: StructureData

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

#906 - `PwCalculation`: Fix restart validation for `nscf`/`bands`

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

#906 - `PwCalculation`: Fix restart validation for `nscf`/`bands`

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

#906 - `PwCalculation`: Fix restart validation for `nscf`/`bands`

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

#905 - `PwCalculation`: Fix restart validation for `nscf`/`bands`

Issue - State: closed - Opened by mbercx over 1 year ago
Labels: type/bug, topic/calculations, priority/important

#904 - `PwBaseWorkChain`: Remove `automatic_parallelization` input

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

#904 - `PwBaseWorkChain`: Remove `automatic_parallelization` input

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

#903 - Devops: Update `pylint` version

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

#903 - Devops: Update `pylint` version

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

#903 - Devops: Update `pylint` version

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

#902 - Protocols: Move all static work chain inputs to protocol

Pull Request - State: closed - Opened by mbercx over 1 year ago - 14 comments

#902 - Protocols: Move all static work chain inputs to protocol

Pull Request - State: closed - Opened by mbercx over 1 year ago - 14 comments

#901 - Add more `exit_codes` to `PwCalculation`

Pull Request - State: closed - Opened by bastonero over 1 year ago - 6 comments

#901 - Add more `exit_codes` to `PwCalculation`

Pull Request - State: closed - Opened by bastonero over 1 year ago - 6 comments

#900 - `README.md`: Fix Build Status badge to point to `ci` action

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

#899 - HotFix: adding and parsing the ``CRASH`` file

Pull Request - State: closed - Opened by bastonero over 1 year ago
Labels: topic/parsers, topic/calculations, priority/important

#898 - QE-Support: add latest pw qeschema

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

#897 - Add new qeschema version for QE `v7.2`

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

#896 - Periodicity

Pull Request - State: closed - Opened by AndresOrtegaGuerrero over 1 year ago - 9 comments