.circleci/config.yml remove py3devtest, clean up dependency install

Author: janosh

.circleci/config.yml

@@ -1,68 +1,30 @@
 version: 2
 jobs:
-  py3test:
+  test:
     working_directory: ~/atomate
     docker:
       - image: continuumio/miniconda3
       - image: circleci/mongo
-      - image: gcc
+      - image: circleci/buildpack-deps
     steps:
       - checkout
       - restore_cache:
-          key: deps1-{{ .Branch }}-{{ checksum "requirements.txt" }}
+          key: deps-{{ checksum "requirements-ci.txt" }}-{{ checksum "setup.py" }}
       - run:
+          name: Install dependencies
           command: |
             export PATH=$HOME/miniconda3/bin:$PATH
-            conda create --quiet --yes --name test_env python=3.8
+            conda create --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
-            # conda install --quiet --yes -c clinicalgraphics vtk
-            conda install --quiet --yes -c conda-forge python-igraph
-            conda update --quiet --all
-            wget https://vampire.york.ac.uk/resources/release-5/vampire-5.0-linux.tar.gz
-            tar -zxvf vampire-5.0-linux.tar.gz
-            export PATH=/root/atomate/linux/:$PATH
-            pip install --quiet -r requirements.txt -r requirements-ci.txt
-            # Add executables and path.
-            for EXEPATH in `pwd`/cmd_line/*/Linux_64bit; do export PATH=$PATH:$EXEPATH; done
-            pip install --quiet -e .
-            pytest --ignore=atomate/qchem/test_files --cov=atomate --cov-report html:coverage_reports atomate
-          no_output_timeout: 3600
-      - store_artifacts:
-          path: coverage_reports/
-          destination: tr1
-      - store_test_results:
-          path: coverage_reports/
-  py3devtest:
-    working_directory: ~/atomate
-    docker:
-      - image: continuumio/miniconda3
-      - image: circleci/mongo
-      - image: gcc
-    steps:
-      - checkout
-      - restore_cache:
-          key: deps1-{{ .Branch }}-{{ checksum "requirements.txt" }}
+            conda install --yes -c conda-forge openbabel
+            pip install -r requirements-ci.txt
+            pip install .
+          no_output_timeout: 1h
       - run:
+          name: pytest
           command: |
-            export PATH=$HOME/miniconda3/bin:$PATH
-            conda create --quiet --yes --name test_env python=3.8
-            source activate test_env
-            conda install --quiet --yes numpy scipy matplotlib sympy pandas
-            conda install --quiet --yes -c conda-forge openbabel
-            # conda install --quiet --yes -c clinicalgraphics vtk
-            conda install --quiet --yes -c conda-forge python-igraph
-            conda update --quiet --all
-            wget https://vampire.york.ac.uk/resources/release-5/vampire-5.0-linux.tar.gz
-            tar -zxvf vampire-5.0-linux.tar.gz
-            export PATH=/root/atomate/linux/:$PATH
-            pip install --quiet -r requirements.txt -r requirements-ci.txt
-            # Add executables and path.
-            for EXEPATH in `pwd`/cmd_line/*/Linux_64bit; do export PATH=$PATH:$EXEPATH; done
-            pip install --quiet -e .
             pytest --ignore=atomate/qchem/test_files --cov=atomate --cov-report html:coverage_reports atomate
-          no_output_timeout: 3600
+          no_output_timeout: 1h
       - store_artifacts:
           path: coverage_reports/
           destination: tr1
@@ -73,9 +35,4 @@ workflows:
   version: 2
   build_and_test:
     jobs:
-      - py3test
-      - py3devtest:
-          filters:  # don't run dev tests on main branch
-              branches:
-                  ignore:
-                      main
+      - test