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valence-labs · Jun 23, 2024 · a243a95 · a243a95
2 parents 4bbc4d2 + f8a8aab
commit a243a95
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Showing 3 changed files with 4 additions and 4 deletions.
diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml
@@ -16,7 +16,7 @@ jobs:
     strategy:
       fail-fast: false
       matrix:
-        python-version: ["3.9", "3.10"]
+        python-version: ["3.9", "3.10", "3.11", "3.12"]
         os: ["ubuntu-latest"]
 
     runs-on: ${{ matrix.os }}

diff --git a/openqdc/datasets/base.py b/openqdc/datasets/base.py
@@ -250,7 +250,7 @@ def force_unit(self):
         units = self.__forces_unit__.split("/")
         if len(units) > 2:
             units = ["/".join(units[:2]), units[-1]]
-        return ForceTypeConversion(*units)
+        return ForceTypeConversion(tuple(units))  # < 3.12 compatibility
 
     @property
     def root(self):

diff --git a/openqdc/utils/units.py b/openqdc/utils/units.py
@@ -146,8 +146,8 @@ def get_conversion(in_unit: str, out_unit: str):
 Conversion("ev", "kcal/mol", lambda x: x * 23.0605)
 Conversion("ev", "hartree", lambda x: x * 0.0367493)
 Conversion("ev", "kj/mol", lambda x: x * 96.4853)
-Conversion("mev", "ev", lambda x: x * 1000.0)
-Conversion("ev", "mev", lambda x: x * 0.0001)
+Conversion("ev", "mev", lambda x: x * 1000.0)
+Conversion("mev", "ev", lambda x: x * 0.0001)
 Conversion("ev", "ryd", lambda x: x * 0.07349864)
 
 # kcal/mol conversion