add pymatgen to install and testing requirements in setup.json

TREX-CoE · Jul 16, 2021 · 87f80e0 · 87f80e0
1 parent 8363764
commit 87f80e0
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Showing 2 changed files with 6 additions and 4 deletions.
diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml
@@ -43,7 +43,7 @@ jobs:
 #   - name: Install python dependencies
 #     run: |
 #       pip install --upgrade pip
-#       pip install -e .[testing,pymatgen]
+#       pip install -e .[testing]
 #       reentry scan -r aiida
 #
 #   - name: Run test suite
@@ -83,7 +83,7 @@ jobs:
     - name: Install python dependencies
       run: |
         pip install --upgrade pip
-        pip install -e .[pre-commit,docs,testing,pymatgen]
+        pip install -e .[pre-commit,docs,testing]
         reentry scan -r aiida
     - name: Run pre-commit
       run: |

diff --git a/setup.json b/setup.json
@@ -35,15 +35,17 @@
         "sqlalchemy<1.4",
         "six",
         "psycopg2-binary<2.9",
-        "voluptuous"
+        "voluptuous",
+        "pymatgen>=3.3.5"
     ],
     "extras_require": {
         "testing": [
             "pgtest~=1.3.1",
             "wheel~=0.31",
             "coverage",
             "pytest~=6.0",
-            "pytest-cov"
+            "pytest-cov",
+            "pymatgen"
         ],
         "pre-commit": [
             "pre-commit~=2.2",