diff --git a/.github/workflows/build.yml b/.github/workflows/build.yml index 93387dd3..be5dbbeb 100644 --- a/.github/workflows/build.yml +++ b/.github/workflows/build.yml @@ -18,7 +18,7 @@ jobs: version: [10] include: - - os: ubuntu-latest + - os: ubuntu-20.04 build: cmake build-type: debug compiler: gnu @@ -28,7 +28,7 @@ jobs: build: cmake build-type: debug compiler: gnu - version: 9 + version: 10 - os: ubuntu-latest build: meson @@ -48,7 +48,7 @@ jobs: compiler: gnu version: 11 - - os: ubuntu-latest + - os: ubuntu-20.04 build: meson build-type: debug compiler: intel diff --git a/python/dftd3/pyscf.py b/python/dftd3/pyscf.py index c631d538..ca32a3af 100644 --- a/python/dftd3/pyscf.py +++ b/python/dftd3/pyscf.py @@ -269,7 +269,9 @@ def dump_flags(self, verbose=None): def energy_nuc(self): enuc = mf.__class__.energy_nuc(self) if self.with_dftd3: - enuc += self.with_dftd3.kernel()[0] + edisp = self.with_dftd3.kernel()[0] + mf.scf_summary["dispersion"] = edisp + enuc += edisp return enuc def reset(self, mol=None): diff --git a/python/dftd3/test_pyscf.py b/python/dftd3/test_pyscf.py index dae217d8..65157b99 100644 --- a/python/dftd3/test_pyscf.py +++ b/python/dftd3/test_pyscf.py @@ -121,6 +121,7 @@ def test_energy_hf(): ) mf = disp.energy(scf.RHF(mol)) assert mf.kernel() == approx(-110.93260361702605, abs=1.0e-8) + assert "dispersion" in mf.scf_summary @pytest.mark.skipif(pyscf is None, reason="requires pyscf")