Merge pull request MolSSI#156 from mattwelborn/no_intelopenmp_2019_5

Skip broken intel-openmp 2019.5-281
AlexHeide · Sep 21, 2019 · f63e481 · f63e481
2 parents fcc4cba + a881fb2
commit f63e481
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Showing 3 changed files with 6 additions and 3 deletions.
diff --git 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
@@ -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
@@ -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",
-Original file line number
+Diff line change
@@ Expand Up / @@ -6,6 +6,7 @@ dependencies: @@
       - psi4=1.3
       - dftd3
       - geometric
+      - intel-openmp!=2019.5
         # Core
       - python
@@ Expand Down @@