Merge pull request #15 from peastman/init

Mark that molecule has been initialized

Author: peastman

.github/workflows/CI.yml

@@ -43,14 +43,14 @@ jobs:
                  -e "s/@GCC_VERSION@/${{ matrix.gcc-version }}.*/g" \
                  devtools/conda-envs/build-${{ matrix.os }}.yml
 
-      - uses: conda-incubator/setup-miniconda@v2
+      - uses: conda-incubator/setup-miniconda@v3
         name: "Prepare base dependencies"
         with:
           python-version: ${{ matrix.python-version }}
           activate-environment: build
           environment-file: devtools/conda-envs/build-${{ matrix.os }}.yml
           auto-activate-base: false
-          miniforge-variant: Mambaforge
+          miniforge-variant: Miniforge3
           use-mamba: true
 
       - name: "Set SDK on MacOS (if needed)"

openmmapi/src/XtbForceImpl.cpp

@@ -101,6 +101,7 @@ double XtbForceImpl::computeForce(ContextImpl& context, const vector<Vec3>& posi
         else if (owner.getMethod() == XtbForce::GFNFF)
             xtb_loadGFNFF(env, mol, calc, NULL);
         checkErrors();
+        hasInitializedMolecule = true;
     }
     checkErrors();