From b3b491a1844c0a88c5263d1dee200ddaed07b471 Mon Sep 17 00:00:00 2001 From: "J. George" Date: Tue, 12 Nov 2024 17:21:57 +0100 Subject: [PATCH] Update CHANGELOG.md and prepare release (#225) * Update CHANGELOG.md * Update CHANGELOG.md * Update pyproject.toml --- CHANGELOG.md | 85 ++++++++++++++++++++++++++++++++++++++++++++++++-- pyproject.toml | 2 +- 2 files changed, 83 insertions(+), 4 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index ab62618bb..bafba048a 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -1,8 +1,87 @@ # Changelog -## v0.2.9 +## v0.0.2 ### What's Changed -* First public release of autoplex -* Added RSS workflow +* fix m3gnet issue by @naik-aakash in https://github.com/autoatml/autoplex/pull/76 +* Docstrings, type-hints, documentation fixes by @QuantumChemist in https://github.com/autoatml/autoplex/pull/78 +* Test buildcell by @JaGeo in https://github.com/autoatml/autoplex/pull/82 +* installation of buildcell by @JaGeo in https://github.com/autoatml/autoplex/pull/81 +* Merging RSS code by @YuanbinLiu in https://github.com/autoatml/autoplex/pull/69 +* Update README.md by @JaGeo in https://github.com/autoatml/autoplex/pull/85 +* [WIP] Integration and test of RSS code by @YuanbinLiu in https://github.com/autoatml/autoplex/pull/84 +* RSS fixes by @QuantumChemist in https://github.com/autoatml/autoplex/pull/89 +* Hookean tests by @MorrowChem in https://github.com/autoatml/autoplex/pull/92 +* Run full pre-commit hook in CI by @QuantumChemist in https://github.com/autoatml/autoplex/pull/95 +* Implementation of adaptive supercell settings and improvement of the documentation by @QuantumChemist in https://github.com/autoatml/autoplex/pull/80 +* Supercell Tests by @JaGeo in https://github.com/autoatml/autoplex/pull/98 +* Miscellaneous changes by @QuantumChemist in https://github.com/autoatml/autoplex/pull/102 +* Merging by @QuantumChemist in https://github.com/autoatml/autoplex/pull/103 +* Add devcontainer by @naik-aakash in https://github.com/autoatml/autoplex/pull/96 +* string python versions and fix repo name by @naik-aakash in https://github.com/autoatml/autoplex/pull/106 +* remove accidental - from docker workflow by @naik-aakash in https://github.com/autoatml/autoplex/pull/107 +* Update devcontainer image and docker-publish workflow by @naik-aakash in https://github.com/autoatml/autoplex/pull/109 +* Update Dockerfile to use micromamba and make it uv ready by @naik-aakash in https://github.com/autoatml/autoplex/pull/110 +* fix linting for Dockerfile by @naik-aakash in https://github.com/autoatml/autoplex/pull/111 +* Optimize test wf by @naik-aakash in https://github.com/autoatml/autoplex/pull/112 +* Fix quippy error in CI by @naik-aakash in https://github.com/autoatml/autoplex/pull/115 +* fix final coverage report not being generated by @naik-aakash in https://github.com/autoatml/autoplex/pull/117 +* Update copyright notice for reused code by @MorrowChem in https://github.com/autoatml/autoplex/pull/120 +* Update LICENSE by @JaGeo in https://github.com/autoatml/autoplex/pull/121 +* Update docker-publish.yml by @naik-aakash in https://github.com/autoatml/autoplex/pull/126 +* pin atomate2 to last working commit by @naik-aakash in https://github.com/autoatml/autoplex/pull/127 +* Update devcontainer & fix linting by @naik-aakash in https://github.com/autoatml/autoplex/pull/129 +* Prettify tests by @naik-aakash in https://github.com/autoatml/autoplex/pull/130 +* Revert prettify tests by @naik-aakash in https://github.com/autoatml/autoplex/pull/132 +* Fix force field dependencies by @naik-aakash in https://github.com/autoatml/autoplex/pull/134 +* Fix liniting error & Update test durations by @naik-aakash in https://github.com/autoatml/autoplex/pull/135 +* Merge main into sc algo by @QuantumChemist in https://github.com/autoatml/autoplex/pull/138 +* Bump sphinx from 7.2.6 to 8.0.2 by @dependabot in https://github.com/autoatml/autoplex/pull/123 +* merge main into sc algo by @QuantumChemist in https://github.com/autoatml/autoplex/pull/139 +* Revert "Bump sphinx from 7.2.6 to 8.0.2" by @naik-aakash in https://github.com/autoatml/autoplex/pull/143 +* merging main to adapt_sc_algo for docs fixes by @QuantumChemist in https://github.com/autoatml/autoplex/pull/154 +* Copyright notice by @YuanbinLiu in https://github.com/autoatml/autoplex/pull/155 +* Fix doc by @naik-aakash in https://github.com/autoatml/autoplex/pull/157 +* Fix doc by @naik-aakash in https://github.com/autoatml/autoplex/pull/159 +* Include autoplex docker by @naik-aakash in https://github.com/autoatml/autoplex/pull/161 +* Enable more refined supercell settings and adapt DFT settings in phonon workflow by @JaGeo in https://github.com/autoatml/autoplex/pull/100 +* Docs fixes by @QuantumChemist in https://github.com/autoatml/autoplex/pull/162 +* Add docs deployment to ci by @naik-aakash in https://github.com/autoatml/autoplex/pull/73 +* added the current authors of the documentation to the conf file by @QuantumChemist in https://github.com/autoatml/autoplex/pull/164 +* Update Dockerfile by @naik-aakash in https://github.com/autoatml/autoplex/pull/166 +* Fix tests by @naik-aakash in https://github.com/autoatml/autoplex/pull/163 +* Update install instructions and MISC cleanup by @naik-aakash in https://github.com/autoatml/autoplex/pull/168 +* Adjust glue xml file path handling by @QuantumChemist in https://github.com/autoatml/autoplex/pull/169 +* Small changes in README and pyproject files by @QuantumChemist in https://github.com/autoatml/autoplex/pull/170 +* Update index.md by @naik-aakash in https://github.com/autoatml/autoplex/pull/172 +* Update split durations by @QuantumChemist in https://github.com/autoatml/autoplex/pull/171 +* Small cleanup in docs conf file and added a favicon for the documentation pages by @QuantumChemist in https://github.com/autoatml/autoplex/pull/174 +* update colors to fix dark mode by @naik-aakash in https://github.com/autoatml/autoplex/pull/177 +* add PyPi publish workflow by @naik-aakash in https://github.com/autoatml/autoplex/pull/152 +* Manual supercells by @QuantumChemist in https://github.com/autoatml/autoplex/pull/176 +* remove hardcoded json file name by @naik-aakash in https://github.com/autoatml/autoplex/pull/185 +* clear cache in docker image & test workflow by @naik-aakash in https://github.com/autoatml/autoplex/pull/189 +* Added "datatype" to results summary file by @QuantumChemist in https://github.com/autoatml/autoplex/pull/192 +* adjusting VASP/jobs settings by @QuantumChemist in https://github.com/autoatml/autoplex/pull/200 +* Update README.md by @JaGeo in https://github.com/autoatml/autoplex/pull/201 +* add tags to docker images and cleanup workflow by @naik-aakash in https://github.com/autoatml/autoplex/pull/206 +* Fix dockerbuild workflow by @naik-aakash in https://github.com/autoatml/autoplex/pull/207 +* Cleanup ghcr by @naik-aakash in https://github.com/autoatml/autoplex/pull/208 +* update image urls by @naik-aakash in https://github.com/autoatml/autoplex/pull/209 +* Add workflow to autoupdate devcontainer.json version tags on new release by @naik-aakash in https://github.com/autoatml/autoplex/pull/212 +* Make the MACE fit more flexible and build a finetuning workflow by @JaGeo in https://github.com/autoatml/autoplex/pull/182 +* Update docker image - Include LAMMPS by @naik-aakash in https://github.com/autoatml/autoplex/pull/210 +* Auto update test durations by @naik-aakash in https://github.com/autoatml/autoplex/pull/215 +* Revise lammps compilation by @naik-aakash in https://github.com/autoatml/autoplex/pull/217 +* Update README.md with new RSS functionalities and clean up by @JaGeo in https://github.com/autoatml/autoplex/pull/202 +* fix linting by @JaGeo in https://github.com/autoatml/autoplex/pull/218 +* Make version number consistent by @JaGeo in https://github.com/autoatml/autoplex/pull/220 +* raise pr via update_devcontainer.yml by @naik-aakash in https://github.com/autoatml/autoplex/pull/221 +* Created a new unified flow module for RSS. by @YuanbinLiu in https://github.com/autoatml/autoplex/pull/203 +* move to src layout by @naik-aakash in https://github.com/autoatml/autoplex/pull/224 + +### New Contributors +* @dependabot made their first contribution in https://github.com/autoatml/autoplex/pull/123 + +**Full Changelog**: https://github.com/autoatml/autoplex/compare/v0.0.1...v0.0.2 ## v0.0.1 * First internal release of autoplex diff --git a/pyproject.toml b/pyproject.toml index 43473b3a9..99f0d91cf 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -12,7 +12,7 @@ readme = "README.md" keywords = ["high-throughput", "automated", "mlpotential"] license = { text = "GPL-3.0 license" } authors = [{ name = "Janine George", email = "janine.george@bam.de" }] -version = "0.0.1" +version = "0.0.2" classifiers = [ "Programming Language :: Python :: 3", "Programming Language :: Python :: 3.10",