aiidateam/aiida-quantumespresso issues and pull requests

#907 - Periodicity: StructureData

Pull Request - State: closed - Opened by AndresOrtegaGuerrero almost 2 years ago - 1 comment

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

Pull Request - State: closed - Opened by mbercx almost 2 years ago

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

Pull Request - State: closed - Opened by mbercx almost 2 years ago

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

Pull Request - State: closed - Opened by mbercx almost 2 years ago

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

Issue - State: closed - Opened by mbercx almost 2 years ago
Labels: type/bug, topic/calculations, priority/important

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

Pull Request - State: closed - Opened by mbercx almost 2 years ago

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

Pull Request - State: closed - Opened by mbercx almost 2 years ago

#903 - Devops: Update `pylint` version

Pull Request - State: closed - Opened by mbercx almost 2 years ago

#903 - Devops: Update `pylint` version

Pull Request - State: closed - Opened by mbercx almost 2 years ago

#903 - Devops: Update `pylint` version

Pull Request - State: closed - Opened by mbercx almost 2 years ago

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

Pull Request - State: closed - Opened by mbercx almost 2 years ago - 14 comments

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

Pull Request - State: closed - Opened by mbercx almost 2 years ago - 14 comments

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

Pull Request - State: closed - Opened by bastonero almost 2 years ago - 6 comments

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

Pull Request - State: closed - Opened by bastonero almost 2 years ago - 6 comments

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

Pull Request - State: closed - Opened by mbercx almost 2 years ago - 1 comment

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

Pull Request - State: closed - Opened by bastonero almost 2 years ago
Labels: topic/parsers, topic/calculations, priority/important

#898 - QE-Support: add latest pw qeschema

Pull Request - State: closed - Opened by bastonero almost 2 years ago - 1 comment

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

Pull Request - State: closed - Opened by bastonero almost 2 years ago

#896 - Periodicity

Pull Request - State: closed - Opened by AndresOrtegaGuerrero almost 2 years ago - 9 comments

#896 - Periodicity

Pull Request - State: closed - Opened by AndresOrtegaGuerrero almost 2 years ago - 9 comments

#895 - `XspectraCoreWorkChain`: Fix Oversight in `get_builder_from_protocol()`

Pull Request - State: closed - Opened by PNOGillespie almost 2 years ago - 5 comments

#895 - `XspectraCoreWorkChain`: Fix Oversight in `get_builder_from_protocol()`

Pull Request - State: closed - Opened by PNOGillespie almost 2 years ago - 5 comments

#894 - Computer node don't have get_name attribute

Pull Request - State: closed - Opened by unkcpz almost 2 years ago - 4 comments

#894 - Computer node don't have get_name attribute

Pull Request - State: closed - Opened by unkcpz almost 2 years ago - 4 comments

#893 - Too many k-points in PDOS calculation

Issue - State: open - Opened by giovannipizzi almost 2 years ago - 3 comments
Labels: type/enhancement, topic/calculations, priority/nice to have

#892 - Added useful error message when the schema for pw.x or cp.x is missing

Pull Request - State: closed - Opened by rikigigi almost 2 years ago

#891 - from_scratch for bands calculation

Pull Request - State: closed - Opened by unkcpz almost 2 years ago - 5 comments

#890 - Retrieve and parse the `CRASH` file for `pw.x`

Issue - State: closed - Opened by sphuber almost 2 years ago
Labels: type/bug, topic/parsers, priority/important

#889 - Add test info to README

Pull Request - State: closed - Opened by superstar54 about 2 years ago - 3 comments

#889 - Add test info to README

Pull Request - State: closed - Opened by superstar54 about 2 years ago - 3 comments

#888 - Add Feature: `XspectraCrystalWorkChain`

Pull Request - State: closed - Opened by PNOGillespie about 2 years ago - 2 comments

#888 - Add Feature: `XspectraCrystalWorkChain`

Pull Request - State: closed - Opened by PNOGillespie about 2 years ago - 2 comments

#887 - PDOS workchain failed with "bad Fermi energy"

Issue - State: closed - Opened by unkcpz about 2 years ago - 7 comments

#886 - Release `v4.2.0`

Pull Request - State: closed - Opened by sphuber about 2 years ago

#885 - new release for aiida-pseudo compatibility?

Issue - State: closed - Opened by ltalirz about 2 years ago - 3 comments

#885 - new release for aiida-pseudo compatibility?

Issue - State: closed - Opened by ltalirz about 2 years ago - 3 comments

#884 - Protocol: Use v1.2 of SSSP and PBEsol by default

Pull Request - State: closed - Opened by mbercx about 2 years ago

#884 - Protocol: Use v1.2 of SSSP and PBEsol by default

Pull Request - State: closed - Opened by mbercx about 2 years ago

#883 - Dependencies: Update pre-commit requirement `isort==5.12.0`

Pull Request - State: closed - Opened by sphuber about 2 years ago

#883 - Dependencies: Update pre-commit requirement `isort==5.12.0`

Pull Request - State: closed - Opened by sphuber about 2 years ago

#882 - Dependencies: Update requirement `aiida-pseudo~=1.0`

Pull Request - State: closed - Opened by sphuber about 2 years ago

#882 - Dependencies: Update requirement `aiida-pseudo~=1.0`

Pull Request - State: closed - Opened by sphuber about 2 years ago

#881 - Deal with hard interruptions of ionic calculations with `pw.x`

Pull Request - State: closed - Opened by sphuber about 2 years ago - 2 comments

#881 - Deal with hard interruptions of ionic calculations with `pw.x`

Pull Request - State: closed - Opened by sphuber about 2 years ago - 2 comments

#880 - Alternative `process_handler` for Cholesky error

Issue - State: closed - Opened by bastonero about 2 years ago - 4 comments

#880 - Alternative `process_handler` for Cholesky error

Issue - State: closed - Opened by bastonero about 2 years ago - 4 comments

#880 - Alternative `process_handler` for Cholesky error

Issue - State: closed - Opened by bastonero about 2 years ago - 4 comments

#879 - Add Feature: `XpsWorkChain`

Pull Request - State: closed - Opened by mhdzbert about 2 years ago - 3 comments

#879 - Add Feature: `XpsWorkChain`

Pull Request - State: closed - Opened by mhdzbert about 2 years ago - 3 comments

#878 - Feature/get xspectra structures

Pull Request - State: closed - Opened by PNOGillespie about 2 years ago - 3 comments

#878 - Feature/get xspectra structures

Pull Request - State: closed - Opened by PNOGillespie about 2 years ago - 3 comments

#878 - Feature/get xspectra structures

Pull Request - State: closed - Opened by PNOGillespie about 2 years ago - 3 comments

#877 - `restart_mode` should be set to `from_scratch` for a `bands` calculation.

Issue - State: closed - Opened by unkcpz about 2 years ago - 11 comments

#877 - `restart_mode` should be set to `from_scratch` for a `bands` calculation.

Issue - State: closed - Opened by unkcpz about 2 years ago - 11 comments

#876 - `create_builder_from_file` creates invalid input

Issue - State: open - Opened by ltalirz about 2 years ago
Labels: type/bug

#876 - `create_builder_from_file` creates invalid input

Issue - State: open - Opened by ltalirz about 2 years ago
Labels: type/bug

#876 - `create_builder_from_file` creates invalid input

Issue - State: open - Opened by ltalirz about 2 years ago
Labels: type/bug

#875 - `PwBandsWorkChain`: Fix `nbnd` for spin-polarised calculations

Pull Request - State: closed - Opened by mbercx about 2 years ago - 1 comment

#875 - `PwBandsWorkChain`: Fix `nbnd` for spin-polarised calculations

Pull Request - State: closed - Opened by mbercx about 2 years ago - 1 comment

#874 - `PwBandsWorkChain`: Fix setting number of bands for spin-polarised calculations

Issue - State: closed - Opened by mbercx about 2 years ago
Labels: type/bug, topic/workflows, priority/important

#874 - `PwBandsWorkChain`: Fix setting number of bands for spin-polarised calculations

Issue - State: closed - Opened by mbercx about 2 years ago
Labels: type/bug, topic/workflows, priority/important

#873 - Psp8Data not supported?

Issue - State: closed - Opened by degennar about 2 years ago - 4 comments

#873 - Psp8Data not supported?

Issue - State: closed - Opened by degennar about 2 years ago - 4 comments

#873 - Psp8Data not supported?

Issue - State: closed - Opened by degennar about 2 years ago - 4 comments

#872 - Add feature: `XspectraCoreWorkChain`

Pull Request - State: closed - Opened by PNOGillespie about 2 years ago - 1 comment

#871 - Allow more options for cell_dofree in cell optimization

Issue - State: open - Opened by cpignedoli about 2 years ago - 1 comment

#870 - Fix nightly build tests

Pull Request - State: closed - Opened by mbercx about 2 years ago

#870 - Fix nightly build tests

Pull Request - State: closed - Opened by mbercx about 2 years ago

#869 - Docs: Add various `settings` parameters for `PwCalculation`

Pull Request - State: closed - Opened by sphuber about 2 years ago

#849 - Hubbard data structure for handling newest QuantumESPRESSO versions (>=`7.1`)

Pull Request - State: closed - Opened by bastonero over 2 years ago - 5 comments

#847 - Add implemention of `CalcJobImporter` for `pw.x` calculations

Pull Request - State: open - Opened by sphuber over 2 years ago - 3 comments

#847 - Add implemention of `CalcJobImporter` for `pw.x` calculations

Pull Request - State: open - Opened by sphuber over 2 years ago - 3 comments

#847 - Add implemention of `CalcJobImporter` for `pw.x` calculations

Pull Request - State: open - Opened by sphuber over 2 years ago - 3 comments

#830 - `PwBandsWorkChain`: default `diagonalization` set to `'cg'`?

Issue - State: closed - Opened by mbercx over 2 years ago - 1 comment
Labels: type/enhancement, priority/nice to have, topic/protocol

#830 - `PwBandsWorkChain`: default `diagonalization` set to `'cg'`?

Issue - State: closed - Opened by mbercx over 2 years ago - 1 comment
Labels: type/enhancement, priority/nice to have, topic/protocol

#828 - Add support for electron-phonon calculations

Pull Request - State: open - Opened by mbercx over 2 years ago - 1 comment

#828 - Add support for electron-phonon calculations

Pull Request - State: open - Opened by mbercx over 2 years ago - 1 comment

#827 - `Q2rParser`: Set `filename` for `force_constants`

Pull Request - State: closed - Opened by mbercx over 2 years ago - 1 comment
Labels: pr/blocked

#827 - `Q2rParser`: Set `filename` for `force_constants`

Pull Request - State: closed - Opened by mbercx over 2 years ago - 1 comment
Labels: pr/blocked

#827 - `Q2rParser`: Set `filename` for `force_constants`

Pull Request - State: closed - Opened by mbercx over 2 years ago - 1 comment
Labels: pr/blocked

#818 - `PhParser`: parse symmetry labels from the `stdout` of `ph.x`

Pull Request - State: closed - Opened by mkotiuga over 2 years ago - 24 comments

#818 - `PhParser`: parse symmetry labels from the `stdout` of `ph.x`

Pull Request - State: closed - Opened by mkotiuga over 2 years ago - 24 comments

#799 - Consider parsing Warnings about "negative rho"

Issue - State: open - Opened by ltalirz almost 3 years ago - 1 comment

#799 - Consider parsing Warnings about "negative rho"

Issue - State: open - Opened by ltalirz almost 3 years ago - 1 comment

#797 - Error during conversion of walltime during parsing of `pw.x` calculation

Issue - State: closed - Opened by mbercx almost 3 years ago - 1 comment
Labels: type/bug, topic/parsers, priority/important

#795 - Implemented support for elasticity calculion in matdyn

Pull Request - State: open - Opened by lin-cp almost 3 years ago - 2 comments

#795 - Implemented support for elasticity calculion in matdyn

Pull Request - State: open - Opened by lin-cp almost 3 years ago - 2 comments

#794 - `PwParser`: Fix trajectory verification for `fixed_coords`

Pull Request - State: closed - Opened by mbercx almost 3 years ago - 8 comments

#792 - `PwParser`: trajectory verification doesn't consider `fixed_coords`

Issue - State: closed - Opened by mbercx almost 3 years ago
Labels: type/bug, topic/parsers, priority/critical

#773 - Add possibility to copy specific files/directories when ``parent_folder`` in inputs

Pull Request - State: open - Opened by bastonero about 3 years ago

#773 - Add possibility to copy specific files/directories when ``parent_folder`` in inputs

Pull Request - State: open - Opened by bastonero about 3 years ago

#764 - PDOSWorkChain - align energy range to fermi level

Pull Request - State: closed - Opened by t-reents about 3 years ago - 7 comments

#763 - Magnetic Insulator WorkChain + handler modifications

Pull Request - State: closed - Opened by bastonero about 3 years ago

#756 - ♻️ REFACTOR: move basic parsing into `BaseParser` class

Pull Request - State: closed - Opened by mbercx about 3 years ago - 18 comments

#752 - `PwCalculation`: Add exit code + error handling for `scale_h` error

Issue - State: closed - Opened by mbercx over 3 years ago - 1 comment
Labels: type/enhancement, topic/calculations, priority/nice to have

#750 - `parse_output_base`: Move detection of 'JOB DONE' to the end

Issue - State: closed - Opened by qiaojunfeng over 3 years ago - 2 comments

#749 - `ProjwfcParser`: refactor code and temp retrieve PDOS files

Pull Request - State: open - Opened by mbercx over 3 years ago - 2 comments
Labels: pr/on-hold, pr/blocked

#749 - `ProjwfcParser`: refactor code and temp retrieve PDOS files

Pull Request - State: closed - Opened by mbercx over 3 years ago - 7 comments

#748 - ♻️ REFACTOR: Revisit/clean up each parser for legacy code

Issue - State: open - Opened by mbercx over 3 years ago
Labels: topic/parsers, priority/nice to have, type/refactoring

#745 - Protocol: Clarify/Improve API for custom protocols and overrides

Issue - State: open - Opened by mbercx over 3 years ago - 4 comments
Labels: type/enhancement, discussion required, priority/important, topic/protocol

GitHub / aiidateam/aiida-quantumespresso issues and pull requests