diff --git a/devtools/conda-envs/psi-nightly.yaml b/devtools/conda-envs/psi-nightly.yaml index 52777058e..f0fea10ee 100644 --- a/devtools/conda-envs/psi-nightly.yaml +++ b/devtools/conda-envs/psi-nightly.yaml @@ -7,8 +7,9 @@ dependencies: - dftd3 3.2.1 - mp2d >=1.1 - blas=*=mkl # not needed but an example of disuading solver from openblas and old psi + - intel-openmp!=2019.5 - # Core + # Core - python - pyyaml - py-cpuinfo diff --git a/devtools/conda-envs/psi.yaml b/devtools/conda-envs/psi.yaml index 2fea04e20..f3d419350 100644 --- a/devtools/conda-envs/psi.yaml +++ b/devtools/conda-envs/psi.yaml @@ -6,6 +6,7 @@ dependencies: - psi4=1.3 - dftd3 - geometric + - intel-openmp!=2019.5 # Core - python diff --git a/qcengine/programs/torchani.py b/qcengine/programs/torchani.py index 67cf807fc..b12c11fc5 100644 --- a/qcengine/programs/torchani.py +++ b/qcengine/programs/torchani.py @@ -151,12 +151,13 @@ def compute(self, input_data: 'ResultInput', config: 'JobConfig') -> 'Result': # the reliability of the models in an ensemble, and produce more data # points in the regions where this quantity is below a certain # threshold (inclusion criteria) - ret_data["extras"] = { + ret_data["extras"] = input_data.extras.copy() + ret_data["extras"].update({ "ensemble_energies": energy_array.detach().numpy(), "ensemble_energy_avg": energy.item(), "ensemble_energy_std": ensemble_std.item(), "ensemble_per_root_atom_disagreement": ensemble_scaled_std.item() - } + }) ret_data["provenance"] = Provenance(creator="torchani", version="unknown",