Ecosyste.ms: Issues

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

GitHub / aiidateam/aiida-pseudo issues and pull requests

#175 - Fix broken import of `aiida.manage.configuration.Config`

Pull Request - State: closed - Opened by sphuber 7 days ago

#174 - 🐛 ? One can create two pseudopotential-families with the same name.

Issue - State: closed - Opened by Minotakm 7 days ago - 2 comments

#173 - Udjusted the documentation regarding the creating of a pseudo family.

Pull Request - State: closed - Opened by Minotakm 8 days ago - 1 comment

#172 - Use PBEsol instead of PBE as default

Issue - State: open - Opened by t-reents 4 months ago - 1 comment

#171 - Devops: Make use of the improved fixtures in `aiida-core`

Pull Request - State: closed - Opened by sphuber 7 months ago

#170 - Docs: Explicitly state that AiiDA's `Group` API and CLI can be used

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

#169 - Pre-commit: Switch to `ruff` for linting and formatting

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

#168 - Hashing made with element and md5 checksum

Pull Request - State: closed - Opened by unkcpz 11 months ago - 7 comments

#167 - Ignore version and filename when compute hash for the pseudo node

Issue - State: closed - Opened by unkcpz 12 months ago - 6 comments

#166 - CLI: Enable install `--download-only` without available profile

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

#165 - Install with --download-only require a valid AiiDA profile

Issue - State: closed - Opened by unkcpz about 1 year ago
Labels: priority/nice to have, type/requested feature, topic/cli/install

#164 - Release `v1.3.0`

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

#163 - Docs: Add more information on migrating from legacy `aiida-core`

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

#162 - Dependencies: Update requirements of `docs` extra

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

#161 - Docs: Add how to migrate from legacy UPF family

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

#160 - Docs: Improve section on installing custom archive

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

#159 - Devops: Add continuous-deployment workflow

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

#158 - ❓Rename default branch to `main`?

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

#157 - Backport of support for SSSP v1.3 and PseudoDojo v0.5

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

#156 - Add backport for SSSP v1.3 and Pseudo-Dojo v0.5

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

#155 - Add support for Pseudo-dojo v0.5

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

#154 - Add support for Pseudo-dojo v0.5 (PBE only)

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

#153 - Adding SSSP 1.3.0 support

Pull Request - State: closed - Opened by unkcpz over 1 year ago - 8 comments
Labels: pr/blocked

#151 - DevOps: Update compatibility matrix in `README.md`

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

#150 - DevOps: Update Python version and `setup-python` action in CI/CD

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

#149 - `aiida-pseudo install` should not return `Critical` if family already installed

Issue - State: closed - Opened by ltalirz over 1 year ago
Labels: priority/nice to have

#148 - Release `v1.0.0`

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

#147 - `RecommendedCutoffMixin`: Remove workaround for stringency units

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

#146 - Decouple the maintenance of pseudo libraries version from the release

Issue - State: closed - Opened by unkcpz almost 2 years ago - 13 comments

#145 - Release `v0.9.0`

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

#144 - Add support for SSSP v1.2

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

#143 - Release `v0.8.0`

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

#142 - CLI: Reduce the load time significantly

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

#141 - Improve the load time of the `aiida-pseudo` CLI

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

#140 - Docs: Update the compatibility matrix

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

#139 - Dependencies: Add support for Python 3.11

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

#138 - DevOps: Address test warnings

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

#137 - DevOps: Update dependency `pylint==2.15.5`

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

#136 - CLI: update to be compatible with `aiida-core==2.1`

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

#135 - CLI: add install `--from-download` for sssp and pseudo-dojo

Pull Request - State: closed - Opened by mbercx about 2 years ago - 12 comments

#134 - CLI: block family cutoffs set for established families

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

#133 - Docs: Add acknowledgements

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

#132 - CLI: filter cutoffs from JSON file for family cutoffs set

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

#131 - Problem with "aiida-pseudo install sssp"

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

#130 - CLI broken when installed with `aiida-core==2.1`

Issue - State: closed - Opened by sphuber about 2 years ago - 2 comments
Labels: priority/critical, topic/dependencies, type/refactoring

#129 - Docs: remove manual addition of package to `sys.path`

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

#128 - Refactor: remove use of `os.path` in favor of `pathlib`

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

#127 - Refactor: replace `tmpdir` fixture with `tmp_path`

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

#126 - Refactor: remove use of deprecated `distutils` module

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

#125 - `PsmlData`: Add parsing of Z-valence from file

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

#124 - DevOps: Update all `pre-commit` dependencies

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

#123 - Devops: add GitHub Actions workflow for continuous deployment

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

#122 - DevOps: Add compatibility matrix `README.md`

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

#121 - DevOps: Move the source directory into `src/`

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

#120 - Dependencies: update requirement `aiida-core~=2.0`

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

#119 - DevOps: Add proper file extension to license file

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

#118 - DevOps: adopt PEP 621 and move build spec to `pyproject.toml`

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

#117 - DevOps: Update Python version requirements

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

#116 - Dependencies: update and pin `pylint==2.13.7`

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

#115 - aiida-pseudo

Issue - State: closed - Opened by xernaf over 2 years ago - 9 comments

#114 - Replace `setup.json` with standard `setup.cfg`

Pull Request - State: closed - Opened by sphuber almost 3 years ago

#113 - Update the `pre-commit` configuration

Pull Request - State: closed - Opened by sphuber almost 3 years ago

#112 - Tests: do not rely on actual URL to test install family

Pull Request - State: closed - Opened by sphuber almost 3 years ago

#111 - Use `typing.NamedTuple` for pseudo family configurations

Pull Request - State: closed - Opened by sphuber almost 3 years ago

#110 - Replace SSSP link to legacy MC Archive

Pull Request - State: closed - Opened by sphuber almost 3 years ago - 1 comment

#109 - Remove the usage of legacy link for SSSP in tests

Issue - State: closed - Opened by sphuber almost 3 years ago
Labels: priority/critical, topic/testing, type/refactoring

#108 - Any plan to support cli option for http/https proxy?

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

#107 - Installation of pseudo potentials fails, because server is unavailable

Issue - State: closed - Opened by csadorf about 3 years ago - 1 comment
Labels: priority/critical, type/bug

#106 - Dependencies: put upper limit on `psycopg2-binary`

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

#105 - CI: tests are failing because of broken `pyscopg2` release

Issue - State: closed - Opened by sphuber about 3 years ago
Labels: priority/critical, topic/devops, type/dependencies

#104 - 👌 IMPROVE: links to materials cloud SSSP archive

Pull Request - State: closed - Opened by mbercx about 3 years ago - 6 comments

#103 - CLI: add `--local-source` option to automatic family install command

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

#102 - Change filter to actually filter

Pull Request - State: closed - Opened by QwertycowMoo over 3 years ago - 2 comments

#101 - CLI: Add `--all` option to automated install commands

Issue - State: open - Opened by mbercx over 3 years ago - 4 comments
Labels: priority/nice to have, type/enhancement, topic/cli

#100 - Release `v0.6.2`

Pull Request - State: closed - Opened by sphuber over 3 years ago

#99 - Parsing of Z valence for all pseudo types.

Issue - State: open - Opened by bosonie over 3 years ago - 2 comments
Labels: priority/nice to have, type/accepted feature, topic/pseudos

#98 - `PseudoPotentialData`: allow `str` or `Path` for `source` argument

Pull Request - State: closed - Opened by sphuber over 3 years ago - 9 comments

#97 - CLI: Add support for units to `family show`

Pull Request - State: closed - Opened by mbercx over 3 years ago - 2 comments

#96 - CLI: Add support for units to `family show`

Issue - State: closed - Opened by mbercx over 3 years ago
Labels: priority/important, type/bug, topic/cli

#95 - Update README.md

Pull Request - State: closed - Opened by mbercx over 3 years ago - 2 comments

#94 - CLI: separate established families from non-established ones

Pull Request - State: closed - Opened by mbercx over 3 years ago - 21 comments

#93 - CLI: `family cutoffs set` does not accept SSSP metadata

Issue - State: closed - Opened by mbercx over 3 years ago
Labels: priority/important, type/bug, topic/cli

#92 - `install family`: allow installation of sssp and pseudo-dojo

Issue - State: closed - Opened by mbercx over 3 years ago - 3 comments
Labels: priority/important, type/bug, topic/cli

#91 - Docs: Add `sphinx-click` dependency

Pull Request - State: closed - Opened by mbercx over 3 years ago - 2 comments

#90 - Improve the error message if a file path is passed to get_or_create

Pull Request - State: closed - Opened by zooks97 over 3 years ago - 1 comment

#89 - Docs: add ReadTheDocs build configuration

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

#88 - Docs: Add first version of documentation

Pull Request - State: closed - Opened by mbercx over 3 years ago - 5 comments
Labels: priority/nice to have, type/enhancement, topic/docs

#87 - `PseudoPotentialData`: improve error message when user try to instanciate with an abs path

Issue - State: closed - Opened by bosonie over 3 years ago
Labels: priority/nice to have, type/requested feature

#86 - `RecommendedCutoffMixin`: improve error messages

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

#85 - `RecommendedCutoffMixin`: improve error message when element is not in family

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

#84 - `RecommendedCutoffMixin`: improve warning in case final stringency is deleted

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

#83 - CI: use `postgresql` instead of `postgresql-10`

Pull Request - State: closed - Opened by sphuber over 3 years ago

#82 - Rename `CutoffsFamily` to `CutoffsPseudoPotentialFamily`

Pull Request - State: closed - Opened by sphuber over 3 years ago

#81 - CLI command `install family` should allow to set `pseudo_type` for the family.

Issue - State: closed - Opened by bosonie over 3 years ago
Labels: type/requested feature

#80 - Feature/install from folder

Pull Request - State: closed - Opened by bosonie over 3 years ago - 19 comments

#79 - Install family from a local folder through CLI

Issue - State: closed - Opened by bosonie over 3 years ago
Labels: priority/nice to have, type/accepted feature, topic/cli/install

#78 - Add support for SG15 pseudopotentials

Issue - State: open - Opened by mbercx over 3 years ago - 3 comments
Labels: priority/nice to have, type/requested feature, topic/pseudos

#77 - Add converters from one pseudo format to the other

Issue - State: open - Opened by sphuber over 3 years ago - 1 comment
Labels: priority/nice to have, type/requested feature, topic/families, topic/pseudos

#76 - `RecommendedCutoffMixin`: remove units workaround for backwards compatibility

Issue - State: closed - Opened by mbercx over 3 years ago
Labels: topic/cutoffs