From 80af97ef233840f903db8a2b189df2818bb12d47 Mon Sep 17 00:00:00 2001
From: "Lori A. Burns" <lori.burns@gmail.com>
Date: Thu, 26 Oct 2023 21:27:12 -0400
Subject: [PATCH] asdf

---
 .github/workflows/CI.yml                         | 13 ++++---------
 devtools/conda-envs/nwchem.yaml                  |  2 ++
 qcengine/programs/tests/test_canonical_config.py |  2 +-
 3 files changed, 7 insertions(+), 10 deletions(-)

diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml
index e1ac69b58..ce11cf65b 100644
--- a/.github/workflows/CI.yml
+++ b/.github/workflows/CI.yml
@@ -134,7 +134,8 @@ jobs:
         # note: any activate/deactivate use the conda cmd. other cmds use mamba cmd.
 
     - name: Special Config - NWChem
-      if: "(matrix.cfg.label == 'NWChem')"
+      if: false
+      #if: "(matrix.cfg.label == 'NWChem')"
       run: |
         sudo apt-get -y install nwchem
 
@@ -143,14 +144,8 @@ jobs:
       run: |
         qcore --accept-license
 
-    # note: psi4 on c-f pins to a single qcel and qcng, so this may be handy for solve-and-replace
-    #- name: Special Config - QCElemental Dep
-    #  if: (matrix.cfg.label == 'ADCC')
-    #  run: |
-    #    conda remove qcelemental --force
-    #    python -m pip install qcelemental>=0.26.0 --no-deps
-
     - name: Special Config - QCElemental Dep
+      if: false
       run: |
         conda remove qcelemental --force
         python -m pip install 'git+https://github.com/MolSSI/QCElemental.git@loriab-patch-2' --no-deps
@@ -158,7 +153,7 @@ jobs:
       # note: conda remove --force, not mamba remove --force b/c https://github.com/mamba-org/mamba/issues/412
       #       alt. is micromamba but not yet ready for setup-miniconda https://github.com/conda-incubator/setup-miniconda/issues/75
     - name: Special Config - QCEngine Dep
-      if: "(matrix.cfg.label == 'Psi4-1.6') || (matrix.cfg.label == 'ADCC') || (matrix.cfg.label == 'optimization-dispersion')"
+      if: "(startsWith(matrix.cfg.label, 'Psi4')) || (matrix.cfg.label == 'ADCC') || (matrix.cfg.label == 'optimization-dispersion')"
       run: |
         conda remove qcengine --force
 
diff --git a/devtools/conda-envs/nwchem.yaml b/devtools/conda-envs/nwchem.yaml
index e86623e79..8f4683fcc 100644
--- a/devtools/conda-envs/nwchem.yaml
+++ b/devtools/conda-envs/nwchem.yaml
@@ -2,6 +2,8 @@ name: test
 channels:
   - conda-forge
 dependencies:
+  - nwchem
+
     # Core
   - python
   - pyyaml
diff --git a/qcengine/programs/tests/test_canonical_config.py b/qcengine/programs/tests/test_canonical_config.py
index 0a77f89f1..45fa29b44 100644
--- a/qcengine/programs/tests/test_canonical_config.py
+++ b/qcengine/programs/tests/test_canonical_config.py
@@ -184,7 +184,7 @@ def test_local_options_scratch(program, model, keywords):
         "psi4": rf"Scratch directory: {scratch_directory}/tmp\w+_psi_scratch/",
     }
     if sys.platform.startswith("win"):
-        stdout_ref["psi4"] = rf"Scratch directory: {str(Path(scratch_directory))}"
+        stdout_ref["psi4"] = f"Scratch directory: {str(Path(scratch_directory))}"
 
     # a scratch file (preferrably output) expected after job if scratch not cleaned up
     scratch_sample = {