Merge pull request #74 from issp-center-dev/drop_python_37_38

Drop a support of python 3.7/3.8

.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:

.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

.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/[email protected]

.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

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)

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.
 

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

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"]

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