diff --git a/.github/workflows/Test_abICS.yml b/.github/workflows/Test_abICS.yml index 147492ac..e18d1f1f 100644 --- a/.github/workflows/Test_abICS.yml +++ b/.github/workflows/Test_abICS.yml @@ -8,14 +8,11 @@ on: [push] jobs: build: - runs-on: ubuntu-20.04 + runs-on: ubuntu-22.04 strategy: matrix: - python-version: ['3.7', '3.8', '3.9', '3.10', '3.11'] + python-version: ['3.9', '3.12'] testname: [Unit, Sampling, ActiveLearnAenet, ActiveLearnNequip, ActiveLearnMLIP-3] - exclude: - - python-version: 3.7 - testname: ActiveLearnNequip fail-fast: false steps: diff --git a/.github/workflows/build_docs.yml b/.github/workflows/build_docs.yml index f61d9d39..91104246 100644 --- a/.github/workflows/build_docs.yml +++ b/.github/workflows/build_docs.yml @@ -4,7 +4,7 @@ on: [push] jobs: check-build-doc: - runs-on: ubuntu-20.04 + runs-on: ubuntu-22.04 timeout-minutes: 10 steps: - name: Checkout diff --git a/.github/workflows/deploy_docs.yml b/.github/workflows/deploy_docs.yml index 48bf3a9a..04821224 100644 --- a/.github/workflows/deploy_docs.yml +++ b/.github/workflows/deploy_docs.yml @@ -12,7 +12,7 @@ on: jobs: deploy: timeout-minutes: 10.0 - runs-on: ubuntu-20.04 + runs-on: ubuntu-22.04 steps: - name: Inject slug/short variables uses: rlespinasse/github-slug-action@v4.x diff --git a/.github/workflows/deploy_pypi.yml b/.github/workflows/deploy_pypi.yml index f428c218..06aaaeaa 100644 --- a/.github/workflows/deploy_pypi.yml +++ b/.github/workflows/deploy_pypi.yml @@ -6,7 +6,7 @@ on: jobs: deploy: - runs-on: ubuntu-20.04 + runs-on: ubuntu-22.04 steps: - name: Checkout uses: actions/checkout@v4 diff --git a/README.md b/README.md index 335761ce..f343ee39 100644 --- a/README.md +++ b/README.md @@ -9,7 +9,7 @@ and OpenMX input files for obtaining the reference training data for the machine ## Requirement -- python3 (>=3.7) +- python3 (>=3.9) - numpy - scipy - toml (for parsing input files) @@ -25,7 +25,7 @@ Pymatgen requires Cython but Cython will not be installed automatically, please make sure that this is installed, ``` bash -$ pip3 install Cython +$ python3 -m pip install Cython ``` mpi4py requires one of the MPI implementations such as OpenMPI, @@ -39,7 +39,7 @@ $ brew install open-mpi After installing Cython and MPI, ``` bash -$ pip3 install abics +$ python3 -m pip install abics ``` will install abICS and dependencies. @@ -48,10 +48,10 @@ If you want to change the directory where abICS is installed, add `--user` option or `--prefix=DIRECTORY` option to the above command as ``` bash -$ pip3 install --user abics +$ python3 -m pip install --user abics ``` -For details of `pip` , see the manual of `pip` by `pip3 help install` +For details of `pip` , see the manual of `pip` by `python3 -m pip help install` If you want to install abICS from source, see [wiki page](https://github.com/issp-center-dev/abICS/wiki/Install) @@ -93,6 +93,6 @@ Shusuke Kasamatsu, Yuichi Motoyama, Tatsumi Aoyama, Kazuyoshi Yoshimi [English online manual](https://issp-center-dev.github.io/abICS/docs/master/en/html/index.html) -[Japnese online manual](https://issp-center-dev.github.io/abICS/docs/master/ja/html/index.html) +[Japanese online manual](https://issp-center-dev.github.io/abICS/docs/master/ja/html/index.html) [API reference](https://issp-center-dev.github.io/abICS/docs/api/master/html/index.html) diff --git a/docs/sphinx/en/source/install/install.rst b/docs/sphinx/en/source/install/install.rst index 7f388b8e..7c10efa0 100644 --- a/docs/sphinx/en/source/install/install.rst +++ b/docs/sphinx/en/source/install/install.rst @@ -3,7 +3,7 @@ Prerequisites ~~~~~~~~~~~~~~~~~~~~~~ -abICS requires Python3 (>=3.7). +abICS requires Python3 (>=3.9). The following Python packages are required. diff --git a/docs/sphinx/ja/source/install/install.rst b/docs/sphinx/ja/source/install/install.rst index 73bbeebb..304bae71 100644 --- a/docs/sphinx/ja/source/install/install.rst +++ b/docs/sphinx/ja/source/install/install.rst @@ -3,7 +3,7 @@ 必要なライブラリ・環境 ~~~~~~~~~~~~~~~~~~~~~~ -abICS をインストール・実行するには、 バージョン3.7 以上の Python が必要です。 +abICS をインストール・実行するには、 バージョン3.9 以上の Python が必要です。 また、以下の Python パッケージが必要です。 - numpy diff --git a/pyproject.toml b/pyproject.toml index b70343ec..3c88cd1e 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -13,15 +13,14 @@ packages = [ ] [tool.poetry.dependencies] -python = "^3.7" +python = "^3.9" numpy = "^1.20" toml = ">=0.10" scipy = "^1" mpi4py = "^3" -pymatgen = ">=2019.12.3 <2023.5.8" +pymatgen = ">=2022.1.20" qe_tools = "^1.1" nequip = {version=">=0.5.6", optional=true} -"ruamel.yaml" = { version = "<0.18.0", python = "<3.8" } [tool.poetry.extras] nequip = ["nequip"] diff --git a/tests/test_vasp.py b/tests/test_vasp.py index 56eece29..f617f7ac 100644 --- a/tests/test_vasp.py +++ b/tests/test_vasp.py @@ -69,10 +69,8 @@ def test_input(self): self.assertEqual(res["INCAR"], ref["INCAR"]) self.assertTrue(res["POSCAR"].structure.matches(ref["POSCAR"].structure)) - self.assertEqual( - res["POSCAR"].structure.site_properties, - ref["POSCAR"].structure.site_properties, - ) + for k,v in ref["POSCAR"].structure.site_properties.items(): + self.assertTrue(np.allclose(res["POSCAR"].structure.site_properties[k], v)) def test_cl_algs(self): nprocs = 2