CI for NWChem (#212)

* nwcci: take 1

* nwcci: take 2

* nwcci: take 3

.codecov.yml

@@ -4,7 +4,6 @@ coverage:
  - qcengine/programs/util/.*
  - qcengine/programs/cfour/.*
  - qcengine/programs/gamess/.*
- - qcengine/programs/nwchem/.*
  - setup.py
  status:
  patch: false

.travis.yml

@@ -27,6 +27,15 @@ matrix:
  - PYTHON_VER=3.6
  - PROG=OPENMM
 
+ - os: linux
+ addons: &1
+ apt:
+ packages:
+ - nwchem
+ env:
+ - PYTHON_VER=3.6
+ - PROG=NWCHEM
+
 before_install:
  # Additional info about the build
  - uname -a
@@ -51,6 +60,8 @@ install:
  python devtools/scripts/conda_env.py -n=test -p=$PYTHON_VER devtools/conda-envs/torchani.yaml
  elif [ $PROG == "OPENMM" ]; then
  python devtools/scripts/conda_env.py -n=test -p=$PYTHON_VER devtools/conda-envs/openmm.yaml
+ elif [ $PROG == "NWCHEM" ]; then
+ python devtools/scripts/conda_env.py -n=test -p=$PYTHON_VER devtools/conda-envs/nwchem.yaml
  else
  echo "ERROR: No match for PROG ($PROG)."
  exit 1

devtools/conda-envs/nwchem.yaml

@@ -0,0 +1,17 @@
+name: test
+channels:
+ - conda-forge
+dependencies:
+ # Core
+ - python
+ - pyyaml
+ - py-cpuinfo
+ - psutil
+ - qcelemental >=0.12.0
+ - pydantic>=1.0.0
+ - networkx>=2.4.0
+
+ # Testing
+ - pytest
+ - pytest-cov
+ - codecov