{"payload":{"feedbackUrl":"https://github.com/orgs/community/discussions/53140","repo":{"id":2629302,"defaultBranch":"master","name":"pymatgen","ownerLogin":"materialsproject","currentUserCanPush":false,"isFork":false,"isEmpty":false,"createdAt":"2011-10-23T04:10:39.000Z","ownerAvatar":"https://avatars.githubusercontent.com/u/867057?v=4","public":true,"private":false,"isOrgOwned":true},"refInfo":{"name":"","listCacheKey":"v0:1716271501.0","currentOid":""},"activityList":{"items":[{"before":"d0ad785f9b4e9a57717ef2c56eef19ceb8e90c25","after":"d2237a8fdaa1e5ba652cf69f82c3786901b4afa8","ref":"refs/heads/master","pushedAt":"2024-05-28T21:11:36.000Z","pushType":"pr_merge","commitsCount":1,"pusher":{"login":"janosh","name":"Janosh Riebesell","path":"/janosh","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/30958850?s=80&v=4"},"commit":{"message":"`pandas.read_csv`: replace deprecated `delim_whitespace=True` with `sep=\"\\s+\"` (#3846)\n\n* Replace deprecated 'delim_whitespace=True` with `sep=\"\\s+\"`\n\n* pre-commit auto-fixes\n\n* sio->str_io\n\n---------\n\nCo-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>\nCo-authored-by: Janosh Riebesell ","shortMessageHtmlLink":"pandas.read_csv: replace deprecated delim_whitespace=True with `s…"}},{"before":"74e692b0186ec77881acd3adbf1bbefeea8ca096","after":"d0ad785f9b4e9a57717ef2c56eef19ceb8e90c25","ref":"refs/heads/master","pushedAt":"2024-05-25T07:54:32.000Z","pushType":"pr_merge","commitsCount":1,"pusher":{"login":"janosh","name":"Janosh Riebesell","path":"/janosh","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/30958850?s=80&v=4"},"commit":{"message":"Improve type annotations for `core.structure` (#3837)\n\n* remove a lot of ignore tags\r\n\r\n* first go: quick look and comment/type tweaks\r\n\r\n* remove ALL type: ignore[reportPossiblyUnboundVariable]\r\n\r\n* a quick look\r\n\r\n* tweak module docstring\r\n\r\n* fix/supress PossiblyUnboundVariable\r\n\r\n* pre-commit fix\r\n\r\n* add debug tag\r\n\r\n* fix some mypy errors\r\n\r\n* fix some mypy errors\r\n\r\n* suppress errors in `__setitem__`\r\n\r\n* fix typos\r\n\r\n* fix union\r\n\r\n* revert change to md\r\n\r\n* tweaks\r\n\r\n---------\r\n\r\nCo-authored-by: Janosh Riebesell ","shortMessageHtmlLink":"Improve type annotations for core.structure (#3837)"}},{"before":"14b7357d373c1eae88a3ca014fb14ffba44df75f","after":"74e692b0186ec77881acd3adbf1bbefeea8ca096","ref":"refs/heads/master","pushedAt":"2024-05-23T14:39:05.000Z","pushType":"pr_merge","commitsCount":1,"pusher":{"login":"shyuep","name":"Shyue Ping Ong","path":"/shyuep","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/577107?s=80&v=4"},"commit":{"message":"Update VASP sets to transition atomate2 to use pymatgen input sets exclusively (#3835)\n\n* updates for consistency with atomate2 updates\r\n\r\n* lint\r\n\r\n* further patch for atomate2 support, make sure tests are respected or updated\r\n\r\n* linting\r\n\r\n* merge DictSet into VaspInputSet, deprecate DictSet as an alias of VaspInputSet to avoid breakage\r\n\r\n* test_dict_set_alias subclass and deprecation message\r\n\r\n* Change deprecation warning to be on init of DictSet\r\n\r\n* remove deprecated decorator, only works for functions, error msg less clear when wrapped on init\r\n\r\n* move remaining VaspInputGenerator features to PMG\r\n\r\n* pre-commit auto-fixes\r\n\r\n* added tests\r\n\r\n* add incar, kpoints, poscar, potcar attr to io.vasp.inputs.VaspInput + tests\r\n\r\n* linted\r\n\r\n* Bump rexml from 3.2.5 to 3.2.8 in /docs (#3836)\r\n\r\nBumps [rexml](https://github.com/ruby/rexml) from 3.2.5 to 3.2.8.\r\n- [Release notes](https://github.com/ruby/rexml/releases)\r\n- [Changelog](https://github.com/ruby/rexml/blob/master/NEWS.md)\r\n- [Commits](https://github.com/ruby/rexml/compare/v3.2.5...v3.2.8)\r\n\r\n---\r\nupdated-dependencies:\r\n- dependency-name: rexml\r\n dependency-type: indirect\r\n...\r\n\r\nSigned-off-by: dependabot[bot] \r\nCo-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>\r\nCo-authored-by: Shyue Ping Ong \r\n\r\n* Bump nokogiri from 1.16.2 to 1.16.5 in /docs (#3828)\r\n\r\nBumps [nokogiri](https://github.com/sparklemotion/nokogiri) from 1.16.2 to 1.16.5.\r\n- [Release notes](https://github.com/sparklemotion/nokogiri/releases)\r\n- [Changelog](https://github.com/sparklemotion/nokogiri/blob/main/CHANGELOG.md)\r\n- [Commits](https://github.com/sparklemotion/nokogiri/compare/v1.16.2...v1.16.5)\r\n\r\n---\r\nupdated-dependencies:\r\n- dependency-name: nokogiri\r\n dependency-type: indirect\r\n...\r\n\r\nSigned-off-by: dependabot[bot] \r\nCo-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>\r\nCo-authored-by: Shyue Ping Ong \r\n\r\n* shift features of VaspInputSet.write_input to VaspInput.write_input\r\n\r\n* pre-commit /linting\r\n\r\n* move file transfer from write_input method of VaspInputSet to VaspInput\r\n\r\n* add missing `output_dir` kwarg to vaspinputset.write_input\r\n\r\n---------\r\n\r\nSigned-off-by: dependabot[bot] \r\nCo-authored-by: Janosh Riebesell \r\nCo-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>\r\nCo-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>\r\nCo-authored-by: Shyue Ping Ong ","shortMessageHtmlLink":"Update VASP sets to transition atomate2 to use pymatgen input sets ex…"}},{"before":null,"after":"17678f5df3de0b10318a5dcd1d21e7032211cfd2","ref":"refs/heads/dependabot/pip/requests-2.32.0","pushedAt":"2024-05-21T06:05:01.000Z","pushType":"branch_creation","commitsCount":0,"pusher":{"login":"dependabot[bot]","name":null,"path":"/apps/dependabot","primaryAvatarUrl":"https://avatars.githubusercontent.com/in/29110?s=80&v=4"},"commit":{"message":"---\nupdated-dependencies:\n- dependency-name: requests\n dependency-type: direct:production\n...\n\nSigned-off-by: dependabot[bot] ","shortMessageHtmlLink":"---"}},{"before":"1745efc9768299b62acd4df23b2aaca484257d4e","after":null,"ref":"refs/heads/dependabot/bundler/docs/nokogiri-1.16.5","pushedAt":"2024-05-17T17:46:34.000Z","pushType":"branch_deletion","commitsCount":0,"pusher":{"login":"shyuep","name":"Shyue Ping Ong","path":"/shyuep","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/577107?s=80&v=4"}},{"before":"d42928a5f211fba561663048a89de6e40ced7b61","after":"14b7357d373c1eae88a3ca014fb14ffba44df75f","ref":"refs/heads/master","pushedAt":"2024-05-17T17:46:33.000Z","pushType":"pr_merge","commitsCount":1,"pusher":{"login":"shyuep","name":"Shyue Ping Ong","path":"/shyuep","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/577107?s=80&v=4"},"commit":{"message":"Bump nokogiri from 1.16.2 to 1.16.5 in /docs (#3828)\n\nBumps [nokogiri](https://github.com/sparklemotion/nokogiri) from 1.16.2 to 1.16.5.\r\n- [Release notes](https://github.com/sparklemotion/nokogiri/releases)\r\n- [Changelog](https://github.com/sparklemotion/nokogiri/blob/main/CHANGELOG.md)\r\n- [Commits](https://github.com/sparklemotion/nokogiri/compare/v1.16.2...v1.16.5)\r\n\r\n---\r\nupdated-dependencies:\r\n- dependency-name: nokogiri\r\n dependency-type: indirect\r\n...\r\n\r\nSigned-off-by: dependabot[bot] \r\nCo-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>\r\nCo-authored-by: Shyue Ping Ong ","shortMessageHtmlLink":"Bump nokogiri from 1.16.2 to 1.16.5 in /docs (#3828)"}},{"before":"5e446d11eac41dd890ddf7462cdc5de01d3a0366","after":"1745efc9768299b62acd4df23b2aaca484257d4e","ref":"refs/heads/dependabot/bundler/docs/nokogiri-1.16.5","pushedAt":"2024-05-17T17:46:18.000Z","pushType":"push","commitsCount":12,"pusher":{"login":"shyuep","name":"Shyue Ping Ong","path":"/shyuep","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/577107?s=80&v=4"},"commit":{"message":"Merge branch 'master' into dependabot/bundler/docs/nokogiri-1.16.5","shortMessageHtmlLink":"Merge branch 'master' into dependabot/bundler/docs/nokogiri-1.16.5"}},{"before":"47486f682a0f68152cb62c9516ecd16cbe0b941b","after":null,"ref":"refs/heads/dependabot/bundler/docs/rexml-3.2.8","pushedAt":"2024-05-17T17:46:06.000Z","pushType":"branch_deletion","commitsCount":0,"pusher":{"login":"shyuep","name":"Shyue Ping Ong","path":"/shyuep","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/577107?s=80&v=4"}},{"before":"6a84d8a0fe43a476d828e256e80626dc9c55d7ef","after":"d42928a5f211fba561663048a89de6e40ced7b61","ref":"refs/heads/master","pushedAt":"2024-05-17T17:46:05.000Z","pushType":"pr_merge","commitsCount":1,"pusher":{"login":"shyuep","name":"Shyue Ping Ong","path":"/shyuep","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/577107?s=80&v=4"},"commit":{"message":"Bump rexml from 3.2.5 to 3.2.8 in /docs (#3836)\n\nBumps [rexml](https://github.com/ruby/rexml) from 3.2.5 to 3.2.8.\r\n- [Release notes](https://github.com/ruby/rexml/releases)\r\n- [Changelog](https://github.com/ruby/rexml/blob/master/NEWS.md)\r\n- [Commits](https://github.com/ruby/rexml/compare/v3.2.5...v3.2.8)\r\n\r\n---\r\nupdated-dependencies:\r\n- dependency-name: rexml\r\n dependency-type: indirect\r\n...\r\n\r\nSigned-off-by: dependabot[bot] \r\nCo-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>\r\nCo-authored-by: Shyue Ping Ong ","shortMessageHtmlLink":"Bump rexml from 3.2.5 to 3.2.8 in /docs (#3836)"}},{"before":"36862f779d8a31e2b28b48e4dadcf94387b71b0f","after":"47486f682a0f68152cb62c9516ecd16cbe0b941b","ref":"refs/heads/dependabot/bundler/docs/rexml-3.2.8","pushedAt":"2024-05-17T17:45:58.000Z","pushType":"push","commitsCount":3,"pusher":{"login":"shyuep","name":"Shyue Ping Ong","path":"/shyuep","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/577107?s=80&v=4"},"commit":{"message":"Merge branch 'master' into dependabot/bundler/docs/rexml-3.2.8","shortMessageHtmlLink":"Merge branch 'master' into dependabot/bundler/docs/rexml-3.2.8"}},{"before":null,"after":"9eeae9e360ceb9bab429b2d93a851a99fe4080c0","ref":"refs/heads/vasp-input-props","pushedAt":"2024-05-17T13:50:57.000Z","pushType":"branch_creation","commitsCount":0,"pusher":{"login":"janosh","name":"Janosh Riebesell","path":"/janosh","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/30958850?s=80&v=4"},"commit":{"message":"test properties incar, kpoints, poscar, potcar in TestVaspInput","shortMessageHtmlLink":"test properties incar, kpoints, poscar, potcar in TestVaspInput"}},{"before":"3f436dee0a5fec143ffdda9dd88192fce068021d","after":"6a84d8a0fe43a476d828e256e80626dc9c55d7ef","ref":"refs/heads/master","pushedAt":"2024-05-17T13:23:54.000Z","pushType":"pr_merge","commitsCount":1,"pusher":{"login":"janosh","name":"Janosh Riebesell","path":"/janosh","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/30958850?s=80&v=4"},"commit":{"message":"Improve type annotations for `core.(trajectory/units)` (#3832)\n\n* relocate dunder methods to top for core.trajectory\r\n\r\nfix `core.operations`\r\n\r\nadd types for site, mypy errors to fix\r\n\r\nremove no_type_check decorator\r\n\r\nmove dunder methods to the top\r\n\r\nfix mypy errors\r\n\r\nremove debug tag\r\n\r\nimprove `spectrum`\r\n\r\nfinish `core.tensors`\r\n\r\nfinish `xcfunc`\r\n\r\nfix hash of `SymmOp`\r\n\r\nfinish `core.trajectory`\r\n\r\nAdd types for `core.molecular_orbitals/operations/sites/spectrum/tensor/xcfunc` (#3829)\r\n\r\n* fix `core.molecular_orbitals`\r\n\r\n* fix `core.operations`\r\n\r\n* add types for site, mypy errors to fix\r\n\r\n* remove no_type_check decorator\r\n\r\n* move dunder methods to the top\r\n\r\n* fix mypy errors\r\n\r\n* remove debug tag\r\n\r\n* improve `spectrum`\r\n\r\n* finish `core.tensors`\r\n\r\n* finish `xcfunc`\r\n\r\n* fix hash of `SymmOp`\r\n\r\n* add a missing type\r\n\r\n* Revert \"fix hash of `SymmOp`\"\r\n\r\nThis reverts commit bf2a953acfdd3f48a4c379b7030b3c897e43c8bf.\r\n\r\n* fix some types in operations\r\n\r\n* \"TEST\": remove one unused var, relocate another\r\n\r\n* final tweak types\r\n\r\n* avoid hard-code class name\r\n\r\n* format tweaks\r\n\r\n* type tweak\r\n\r\n* fix unit test\r\n\r\n* replace all `[0:x]` with `[:x]`\r\n\r\nGuard `TYPE_CHECKING` only imports (#3827)\r\n\r\n* flake8 --select=TYP001\r\n\r\n* fix type import\r\n\r\n* format docstring to google style\r\n\r\n* fix more unguarded typecheck imports\r\n\r\n* format more docs to Google format\r\n\r\n* trigger CI (better var names)\r\n\r\n---------\r\n\r\nCo-authored-by: Janosh Riebesell \r\n\r\nmove structures out of util dir (#3831)\r\n\r\nAdd matgenb in the aux link section. Because apparently it is not\r\n\"discoverable\". Fixes #3811.\r\n\r\nMore updates.\r\n\r\nMove AIMS notebooks to matgenb.\r\n\r\nAdd README in examples folder that point to proper resources.\r\n\r\nImprove type annotations and comments for `io.cif` (#3820)\r\n\r\n* remove duplicate warning\r\n\r\n* type and docstring tweaks\r\n\r\n* add some types for io.cif\r\n\r\n* add comments and types\r\n\r\n* temp save of some formatting\r\n\r\n* revert functional change\r\n\r\n* revert unrelated changes\r\n\r\n* fix unit test\r\n\r\n* remove update that does nothing\r\n\r\n* relocate `sub_space_group` and `space_groups` to their usage\r\n\r\n* add more types\r\n\r\n* pre-commit auto-fixes\r\n\r\n* breaking: make parse_magmom/oxi_stats private\r\n\r\n* remove merge header\r\n\r\n* fix unit test\r\n\r\n* add more types\r\n\r\n* fix mypy errors\r\n\r\n* add a few spaces\r\n\r\n* remove if name ==main\r\n\r\n* simplify \"check to see if\" in comments\r\n\r\n* final tweaks\r\n\r\n* revise docstring\r\n\r\n* replace deprecated abc.abstractproperty\r\n\r\n* add missing doc strings and standardize existing\r\n\r\n* breaking: fix typo in method name orthongonalize_structure\r\n\r\n* revert accidental change in test_composition.py\r\n\r\n---------\r\n\r\nCo-authored-by: Janosh Riebesell \r\n\r\n* remove accidental change\r\n\r\n* fix mypy errors\r\n\r\n* fix mypy error\r\n\r\n* add some for core.units\r\n\r\n* rename `ArrayWithFloatWithUnit` to `ArrayWithUnit` in comment\r\n\r\n* fix mypy errors\r\n\r\n* tweak docstring for units\r\n\r\n* nest internal funcs for units\r\n\r\n* simplify module docstring\r\n\r\n* revert to accessing private attrib\r\n\r\n* fix unit test and revert support for `Unit`\r\n\r\n* use `str` over `Unit`\r\n\r\n* support unit as both str and Unit\r\n\r\n* tweak docstring example\r\n\r\n* improve IndexError messages\r\n\r\n* test_index_error\r\n\r\n---------\r\n\r\nCo-authored-by: Janosh Riebesell ","shortMessageHtmlLink":"Improve type annotations for core.(trajectory/units) (#3832)"}},{"before":"bb68c780834fea588f35420e1835ed3b21894a44","after":"3f436dee0a5fec143ffdda9dd88192fce068021d","ref":"refs/heads/master","pushedAt":"2024-05-17T13:19:01.000Z","pushType":"pr_merge","commitsCount":1,"pusher":{"login":"janosh","name":"Janosh Riebesell","path":"/janosh","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/30958850?s=80&v=4"},"commit":{"message":"Fix the minor document error in `POTCAR Setup`. (#3834)","shortMessageHtmlLink":"Fix the minor document error in POTCAR Setup. (#3834)"}},{"before":null,"after":"36862f779d8a31e2b28b48e4dadcf94387b71b0f","ref":"refs/heads/dependabot/bundler/docs/rexml-3.2.8","pushedAt":"2024-05-16T20:53:23.000Z","pushType":"branch_creation","commitsCount":0,"pusher":{"login":"dependabot[bot]","name":null,"path":"/apps/dependabot","primaryAvatarUrl":"https://avatars.githubusercontent.com/in/29110?s=80&v=4"},"commit":{"message":"Bump rexml from 3.2.5 to 3.2.8 in /docs\n\nBumps [rexml](https://github.com/ruby/rexml) from 3.2.5 to 3.2.8.\n- [Release notes](https://github.com/ruby/rexml/releases)\n- [Changelog](https://github.com/ruby/rexml/blob/master/NEWS.md)\n- [Commits](https://github.com/ruby/rexml/compare/v3.2.5...v3.2.8)\n\n---\nupdated-dependencies:\n- dependency-name: rexml\n dependency-type: indirect\n...\n\nSigned-off-by: dependabot[bot] ","shortMessageHtmlLink":"Bump rexml from 3.2.5 to 3.2.8 in /docs"}},{"before":"50043c9e4a49a88c61d3895b2915a460bc0dde87","after":"bb68c780834fea588f35420e1835ed3b21894a44","ref":"refs/heads/master","pushedAt":"2024-05-15T16:34:21.000Z","pushType":"pr_merge","commitsCount":1,"pusher":{"login":"janosh","name":"Janosh Riebesell","path":"/janosh","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/30958850?s=80&v=4"},"commit":{"message":"Improve type annotations and comments for `io.cif` (#3820)\n\n* remove duplicate warning\r\n\r\n* type and docstring tweaks\r\n\r\n* add some types for io.cif\r\n\r\n* add comments and types\r\n\r\n* temp save of some formatting\r\n\r\n* revert functional change\r\n\r\n* revert unrelated changes\r\n\r\n* fix unit test\r\n\r\n* remove update that does nothing\r\n\r\n* relocate `sub_space_group` and `space_groups` to their usage\r\n\r\n* add more types\r\n\r\n* pre-commit auto-fixes\r\n\r\n* breaking: make parse_magmom/oxi_stats private\r\n\r\n* remove merge header\r\n\r\n* fix unit test\r\n\r\n* add more types\r\n\r\n* fix mypy errors\r\n\r\n* add a few spaces\r\n\r\n* remove if name ==main\r\n\r\n* simplify \"check to see if\" in comments\r\n\r\n* final tweaks\r\n\r\n* revise docstring\r\n\r\n* replace deprecated abc.abstractproperty\r\n\r\n* add missing doc strings and standardize existing\r\n\r\n* breaking: fix typo in method name orthongonalize_structure\r\n\r\n* revert accidental change in test_composition.py\r\n\r\n---------\r\n\r\nCo-authored-by: Janosh Riebesell ","shortMessageHtmlLink":"Improve type annotations and comments for io.cif (#3820)"}},{"before":"3a97f6036fe52244913a9f276fbd3f5797760a2e","after":"50043c9e4a49a88c61d3895b2915a460bc0dde87","ref":"refs/heads/master","pushedAt":"2024-05-15T14:12:13.000Z","pushType":"push","commitsCount":2,"pusher":{"login":"shyuep","name":"Shyue Ping Ong","path":"/shyuep","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/577107?s=80&v=4"},"commit":{"message":"Add README in examples folder that point to proper resources.","shortMessageHtmlLink":"Add README in examples folder that point to proper resources."}},{"before":"232ad978687be3d762f253089819b35fbbc51baf","after":"3a97f6036fe52244913a9f276fbd3f5797760a2e","ref":"refs/heads/master","pushedAt":"2024-05-15T14:08:24.000Z","pushType":"push","commitsCount":1,"pusher":{"login":"shyuep","name":"Shyue Ping Ong","path":"/shyuep","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/577107?s=80&v=4"},"commit":{"message":"More updates.","shortMessageHtmlLink":"More updates."}},{"before":"daa5c75573862aae3fbc0fc1a1ed421791dc603f","after":"232ad978687be3d762f253089819b35fbbc51baf","ref":"refs/heads/master","pushedAt":"2024-05-15T14:03:46.000Z","pushType":"push","commitsCount":1,"pusher":{"login":"shyuep","name":"Shyue Ping Ong","path":"/shyuep","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/577107?s=80&v=4"},"commit":{"message":"Add matgenb in the aux link section. Because apparently it is not\n\"discoverable\". Fixes #3811.","shortMessageHtmlLink":"Add matgenb in the aux link section. Because apparently it is not"}},{"before":"40b0165c7e841df6971b6d2960623a127c20e81c","after":"daa5c75573862aae3fbc0fc1a1ed421791dc603f","ref":"refs/heads/master","pushedAt":"2024-05-15T11:51:39.000Z","pushType":"pr_merge","commitsCount":1,"pusher":{"login":"janosh","name":"Janosh Riebesell","path":"/janosh","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/30958850?s=80&v=4"},"commit":{"message":"move structures out of util dir (#3831)","shortMessageHtmlLink":"move structures out of util dir (#3831)"}},{"before":"616abc52cfca2b6e1459d52e0f9dc197c4d4d0a7","after":"40b0165c7e841df6971b6d2960623a127c20e81c","ref":"refs/heads/master","pushedAt":"2024-05-14T14:54:21.000Z","pushType":"pr_merge","commitsCount":1,"pusher":{"login":"janosh","name":"Janosh Riebesell","path":"/janosh","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/30958850?s=80&v=4"},"commit":{"message":"Guard `TYPE_CHECKING` only imports (#3827)\n\n* flake8 --select=TYP001\r\n\r\n* fix type import\r\n\r\n* format docstring to google style\r\n\r\n* fix more unguarded typecheck imports\r\n\r\n* format more docs to Google format\r\n\r\n* trigger CI (better var names)\r\n\r\n---------\r\n\r\nCo-authored-by: Janosh Riebesell ","shortMessageHtmlLink":"Guard TYPE_CHECKING only imports (#3827)"}},{"before":"51180fc2ef7ae4208ac244d820f05ce17d57f9c2","after":"616abc52cfca2b6e1459d52e0f9dc197c4d4d0a7","ref":"refs/heads/master","pushedAt":"2024-05-14T13:20:20.000Z","pushType":"pr_merge","commitsCount":1,"pusher":{"login":"janosh","name":"Janosh Riebesell","path":"/janosh","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/30958850?s=80&v=4"},"commit":{"message":"Add types for `core.molecular_orbitals/operations/sites/spectrum/tensor/xcfunc` (#3829)\n\n* fix `core.molecular_orbitals`\r\n\r\n* fix `core.operations`\r\n\r\n* add types for site, mypy errors to fix\r\n\r\n* remove no_type_check decorator\r\n\r\n* move dunder methods to the top\r\n\r\n* fix mypy errors\r\n\r\n* remove debug tag\r\n\r\n* improve `spectrum`\r\n\r\n* finish `core.tensors`\r\n\r\n* finish `xcfunc`\r\n\r\n* fix hash of `SymmOp`\r\n\r\n* add a missing type\r\n\r\n* Revert \"fix hash of `SymmOp`\"\r\n\r\nThis reverts commit bf2a953acfdd3f48a4c379b7030b3c897e43c8bf.\r\n\r\n* fix some types in operations\r\n\r\n* \"TEST\": remove one unused var, relocate another\r\n\r\n* final tweak types\r\n\r\n* avoid hard-code class name\r\n\r\n* format tweaks\r\n\r\n* type tweak\r\n\r\n* fix unit test\r\n\r\n* replace all `[0:x]` with `[:x]`","shortMessageHtmlLink":"Add types for `core.molecular_orbitals/operations/sites/spectrum/tens…"}},{"before":null,"after":"5e446d11eac41dd890ddf7462cdc5de01d3a0366","ref":"refs/heads/dependabot/bundler/docs/nokogiri-1.16.5","pushedAt":"2024-05-13T23:40:36.000Z","pushType":"branch_creation","commitsCount":0,"pusher":{"login":"dependabot[bot]","name":null,"path":"/apps/dependabot","primaryAvatarUrl":"https://avatars.githubusercontent.com/in/29110?s=80&v=4"},"commit":{"message":"Bump nokogiri from 1.16.2 to 1.16.5 in /docs\n\nBumps [nokogiri](https://github.com/sparklemotion/nokogiri) from 1.16.2 to 1.16.5.\n- [Release notes](https://github.com/sparklemotion/nokogiri/releases)\n- [Changelog](https://github.com/sparklemotion/nokogiri/blob/main/CHANGELOG.md)\n- [Commits](https://github.com/sparklemotion/nokogiri/compare/v1.16.2...v1.16.5)\n\n---\nupdated-dependencies:\n- dependency-name: nokogiri\n dependency-type: indirect\n...\n\nSigned-off-by: dependabot[bot] ","shortMessageHtmlLink":"Bump nokogiri from 1.16.2 to 1.16.5 in /docs"}},{"before":"578d29ca2e27393c4afe38454b5915a3a984a544","after":"51180fc2ef7ae4208ac244d820f05ce17d57f9c2","ref":"refs/heads/master","pushedAt":"2024-05-13T13:27:16.000Z","pushType":"pr_merge","commitsCount":1,"pusher":{"login":"janosh","name":"Janosh Riebesell","path":"/janosh","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/30958850?s=80&v=4"},"commit":{"message":"Adapt to the latest version of PWmat output file (#3823)\n\n* Modify code compatible for latest version PWmat\r\n\r\n* pre-commit auto-fixes\r\n\r\n* Add test for keyword keyword\r\n\r\n* pre-commit auto-fixes\r\n\r\n* refactor tests to use pytest parametrization\r\n\r\n---------\r\n\r\nCo-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>\r\nCo-authored-by: Janosh Riebesell ","shortMessageHtmlLink":"Adapt to the latest version of PWmat output file (#3823)"}},{"before":"32a62c0a6bdb18298f602d249659235a9f7b183f","after":null,"ref":"refs/heads/Andrew-S-Rosen-patch-1","pushedAt":"2024-05-12T17:51:35.000Z","pushType":"branch_deletion","commitsCount":0,"pusher":{"login":"janosh","name":"Janosh Riebesell","path":"/janosh","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/30958850?s=80&v=4"}},{"before":"abf0dbe906a8e4ab861a61dc92eea7c810ecf17b","after":"32a62c0a6bdb18298f602d249659235a9f7b183f","ref":"refs/heads/Andrew-S-Rosen-patch-1","pushedAt":"2024-05-12T17:40:32.000Z","pushType":"push","commitsCount":1,"pusher":{"login":"Andrew-S-Rosen","name":"Andrew S. Rosen","path":"/Andrew-S-Rosen","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/8674072?s=80&v=4"},"commit":{"message":"Update setup.py\n\nSigned-off-by: Andrew S. Rosen ","shortMessageHtmlLink":"Update setup.py"}},{"before":"4fdf2cabea15239b8f0bcbd8b4cc6918c7d14c23","after":"abf0dbe906a8e4ab861a61dc92eea7c810ecf17b","ref":"refs/heads/Andrew-S-Rosen-patch-1","pushedAt":"2024-05-12T17:36:46.000Z","pushType":"push","commitsCount":1,"pusher":{"login":"Andrew-S-Rosen","name":"Andrew S. Rosen","path":"/Andrew-S-Rosen","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/8674072?s=80&v=4"},"commit":{"message":"Update requirements.txt\n\nSigned-off-by: Andrew S. Rosen ","shortMessageHtmlLink":"Update requirements.txt"}},{"before":null,"after":"4fdf2cabea15239b8f0bcbd8b4cc6918c7d14c23","ref":"refs/heads/Andrew-S-Rosen-patch-1","pushedAt":"2024-05-12T17:34:55.000Z","pushType":"branch_creation","commitsCount":0,"pusher":{"login":"Andrew-S-Rosen","name":"Andrew S. Rosen","path":"/Andrew-S-Rosen","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/8674072?s=80&v=4"},"commit":{"message":"[Not for merge] test monty PR 670\n\nSigned-off-by: Andrew S. Rosen ","shortMessageHtmlLink":"[Not for merge] test monty PR 670"}},{"before":"2e1c3016742d930cbdc5f4129e4036819e7755d3","after":"578d29ca2e27393c4afe38454b5915a3a984a544","ref":"refs/heads/master","pushedAt":"2024-05-12T12:45:45.000Z","pushType":"pr_merge","commitsCount":1,"pusher":{"login":"janosh","name":"Janosh Riebesell","path":"/janosh","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/30958850?s=80&v=4"},"commit":{"message":"Add types for `core.periodic_table/bonds/composition/ion/lattice/libxcfunc`, new type `MillerIndex` and fix Lattice hash (#3814)\n\n* tweak type and docstring\r\n\r\n* move dunder methods to the top\r\n\r\n* add more types and tweaks\r\n\r\n* relocate more dunder methods to top\r\n\r\n* more types and format tweaks\r\n\r\n* fix type error\r\n\r\n* add types for composition\r\n\r\n* help fix https://github.com/materialsproject/pymatgen/pull/3792#discussion_r1584003750\r\n\r\n* reverse compare order for readability\r\n\r\n* Revert \"reverse compare order for readability\"\r\n\r\nThis reverts commit 05ea23a35ffaf03dc70e9dcbdbf302ac69765603.\r\n\r\n* Revert \"help fix https://github.com/materialsproject/pymatgen/pull/3792#discussion_r1584003750\"\r\n\r\nThis reverts commit cae7aed4464f4f54c1b2f76d4f12c7a07a49d04e.\r\n\r\n* add types for `core.bonds`\r\n\r\n* finish `core.ion`\r\n\r\n* add some types\r\n\r\n* revert changes on core.interface\r\n\r\n* add types for `libxfunc`\r\n\r\n* remove unnecessary `libxc_version`\r\n\r\n* recover header\r\n\r\n* finish `Lattice`\r\n\r\n* fix unit test\r\n\r\n* Revert \"fix unit test\"\r\n\r\nThis reverts commit 4d17bcd6cd278d23c90396b1f2fc022425979a84.\r\n\r\n* merge two pbc checks\r\n\r\n* improve property pbc setter\r\n\r\n* fix type for pbc\r\n\r\n* fix circular import\r\n\r\n* revert script (unsure if needed)\r\n\r\n* add new type `MillerIndex`\r\n\r\n* change types to `MillerIndex`\r\n\r\n* add a proper hash method\r\n\r\n* fix typo in composition check of OH\r\n\r\n* revert non-interface changes\r\n\r\n* Revert \"revert non-interface changes\"\r\n\r\nThis reverts commit 7930238ebad2b1eb495568abfac4ae99eb7a7fad.\r\n\r\n* refactor\r\n\r\n* tweak doc strings\r\n\r\n---------\r\n\r\nCo-authored-by: Janosh Riebesell ","shortMessageHtmlLink":"Add types for `core.periodic_table/bonds/composition/ion/lattice/libx…"}},{"before":"6c696cdb327621d5d16c675478f4ed0e024feea1","after":"2e1c3016742d930cbdc5f4129e4036819e7755d3","ref":"refs/heads/master","pushedAt":"2024-05-10T19:35:43.000Z","pushType":"push","commitsCount":1,"pusher":{"login":"janosh","name":"Janosh Riebesell","path":"/janosh","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/30958850?s=80&v=4"},"commit":{"message":"opt into ruff docstring-code-format = true","shortMessageHtmlLink":"opt into ruff docstring-code-format = true"}},{"before":"21919d93948ab21c67f0aabee0fb2431e4202ae8","after":"6c696cdb327621d5d16c675478f4ed0e024feea1","ref":"refs/heads/master","pushedAt":"2024-05-08T14:00:22.000Z","pushType":"push","commitsCount":1,"pusher":{"login":"shyuep","name":"Shyue Ping Ong","path":"/shyuep","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/577107?s=80&v=4"},"commit":{"message":"Revert backward incompatible symmop rename.","shortMessageHtmlLink":"Revert backward incompatible symmop rename."}}],"hasNextPage":true,"hasPreviousPage":false,"activityType":"all","actor":null,"timePeriod":"all","sort":"DESC","perPage":30,"cursor":"djE6ks8AAAAEVkpTtgA","startCursor":null,"endCursor":null}},"title":"Activity · materialsproject/pymatgen"}