drop py37 for compatibility with latest pymatgen

Author: janosh

.circleci/config.yml

@@ -3,16 +3,17 @@ jobs:
   py3test:
     working_directory: ~/atomate
     docker:
-      - image: materialsvirtuallab/circle-ci-pmg-py3:3.7.3
-      - image: circleci/mongo:latest
+      - image: continuumio/miniconda3
+      - image: circleci/mongo
+      - image: gcc
     steps:
       - checkout
       - restore_cache:
           key: deps1-{{ .Branch }}-{{ checksum "requirements.txt" }}
       - run:
           command: |
             export PATH=$HOME/miniconda3/bin:$PATH
-            conda create --quiet --yes --name test_env python=3.7
+            conda create --quiet --yes --name test_env python=3.8
             source activate test_env
             conda install --quiet --yes numpy scipy matplotlib sympy pandas
             conda install --quiet --yes -c conda-forge openbabel
@@ -36,16 +37,17 @@ jobs:
   py3devtest:
     working_directory: ~/atomate
     docker:
-      - image: materialsvirtuallab/circle-ci-pmg-py3:3.7.3
-      - image: circleci/mongo:latest
+      - image: continuumio/miniconda3
+      - image: circleci/mongo
+      - image: gcc
     steps:
       - checkout
       - restore_cache:
           key: deps1-{{ .Branch }}-{{ checksum "requirements.txt" }}
       - run:
           command: |
             export PATH=$HOME/miniconda3/bin:$PATH
-            conda create --quiet --yes --name test_env python=3.7
+            conda create --quiet --yes --name test_env python=3.8
             source activate test_env
             conda install --quiet --yes numpy scipy matplotlib sympy pandas
             conda install --quiet --yes -c conda-forge openbabel

.github/workflows/test.yml

@@ -23,7 +23,7 @@ jobs:
       - name: Setup Python
         uses: actions/setup-python@v2
         with:
-          python-version: 3.7
+          python-version: 3.8
 
       - name: Install OpenBabel
         run: |

.pre-commit-config.yaml

@@ -29,7 +29,7 @@ repos:
     rev: v2.31.0
     hooks:
       - id: pyupgrade
-        args: [--py37-plus]
+        args: [--py38-plus]
 
   - repo: https://github.com/PyCQA/isort
     rev: 5.10.1

requirements.txt

@@ -3,12 +3,12 @@ FireWorks==1.9.7
 maggma==0.29.2
 monty==2021.6.10
 networkx==2.5.1
-numpy>=1.20.3,<1.22.0
+numpy
 pandas==1.2.5
 paramiko==2.7.2
 pydash==5.0.0
-pymatgen-analysis-diffusion==2021.4.29
-pymatgen==2022.0.10
+pymatgen-analysis-diffusion
+pymatgen
 pymongo<4.0.0
 pyyaml==5.4.1
 ruamel.yaml==0.17.9

setup.py

@@ -27,12 +27,12 @@
             "maggma>=0.26.0",
             "monty>=2.0.6",
             "networkx",
-            "numpy>=1.20.3,<1.22.0",
+            "numpy",
             "pandas",
             "paramiko",
             "pydash>=4.1.0",
-            "pymatgen-analysis-diffusion>=2021.4.29",
-            "pymatgen>=2020.9.14,<=2022.0.10",
+            "pymatgen-analysis-diffusion",
+            "pymatgen",
             "pymongo<4.0.0",
             "pyyaml>=5.1.2",
             "ruamel.yaml",
@@ -51,8 +51,9 @@
         },
         classifiers=[
             "Programming Language :: Python :: 3",
-            "Programming Language :: Python :: 3.6",
-            "Programming Language :: Python :: 3.7",
+            "Programming Language :: Python :: 3.8",
+            "Programming Language :: Python :: 3.9",
+            "Programming Language :: Python :: 3.10",
             "Development Status :: 5 - Production/Stable",
             "Intended Audience :: Science/Research",
             "Intended Audience :: System Administrators",