From 4539aba2ba8b8d368b1b64bb8fec815941211d2b Mon Sep 17 00:00:00 2001
From: "Matthew W. Thompson" <mattwthompson@protonmail.com>
Date: Wed, 24 Apr 2024 08:31:25 -0500
Subject: [PATCH 1/3] Bump QCSubmit version

---
 .github/workflows/{stack.yaml => full-stack.yaml}  | 2 +-
 devtools/conda-envs/{full.yaml => full-stack.yaml} | 3 +--
 2 files changed, 2 insertions(+), 3 deletions(-)
 rename .github/workflows/{stack.yaml => full-stack.yaml} (98%)
 rename devtools/conda-envs/{full.yaml => full-stack.yaml} (92%)

diff --git a/.github/workflows/stack.yaml b/.github/workflows/full-stack.yaml
similarity index 98%
rename from .github/workflows/stack.yaml
rename to .github/workflows/full-stack.yaml
index 3efe170..508fc80 100644
--- a/.github/workflows/stack.yaml
+++ b/.github/workflows/full-stack.yaml
@@ -64,7 +64,7 @@ jobs:
     - name: Set up conda environment
       uses: mamba-org/setup-micromamba@v1
       with:
-        environment-file: devtools/conda-envs/full.yaml
+        environment-file: devtools/conda-envs/full-stack.yaml
         create-args: python=${{ matrix.python-version }}
 
     - name: Install GROMACS & NAGL if using x86
diff --git a/devtools/conda-envs/full.yaml b/devtools/conda-envs/full-stack.yaml
similarity index 92%
rename from devtools/conda-envs/full.yaml
rename to devtools/conda-envs/full-stack.yaml
index 77f337e..1a88675 100644
--- a/devtools/conda-envs/full.yaml
+++ b/devtools/conda-envs/full-stack.yaml
@@ -24,12 +24,11 @@ dependencies:
 
     # Recharge
   - qcelemental
-  - qcportal >=0.50
+  - qcportal ~=0.50
   - qcengine
   - xtb-python
   - geometric =1
 
   - openff-qcsubmit ~=0.50
-  - qcportal ==0.53
   - qcarchivetesting
   - h5py
\ No newline at end of file

From 2363ef003f652f43a9889c88cad3e768785a1597 Mon Sep 17 00:00:00 2001
From: "Matthew W. Thompson" <mattwthompson@protonmail.com>
Date: Wed, 24 Apr 2024 08:36:25 -0500
Subject: [PATCH 2/3] Run QC tests in parallel

---
 .github/workflows/full-stack.yaml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/full-stack.yaml b/.github/workflows/full-stack.yaml
index 508fc80..52288f6 100644
--- a/.github/workflows/full-stack.yaml
+++ b/.github/workflows/full-stack.yaml
@@ -103,7 +103,7 @@ jobs:
 
     - name: Run QC-adjacent tests
       run: |
-        python -m pytest -x --rootdir=. --durations=10 \
+        python -m pytest $PYTEST_ARGS \
           openff-qcsubmit/openff/qcsubmit/_tests/ \
           --ignore=openff-qcsubmit/openff/qcsubmit/_tests/test_submissions.py
 

From 0eb204ee367895b38d40d79d97cef61114fe5387 Mon Sep 17 00:00:00 2001
From: "Matthew W. Thompson" <mattwthompson@protonmail.com>
Date: Wed, 24 Apr 2024 08:37:53 -0500
Subject: [PATCH 3/3] Bump toolkit version

---
 devtools/conda-envs/full-stack.yaml | 5 +++--
 1 file changed, 3 insertions(+), 2 deletions(-)

diff --git a/devtools/conda-envs/full-stack.yaml b/devtools/conda-envs/full-stack.yaml
index 1a88675..b1277fd 100644
--- a/devtools/conda-envs/full-stack.yaml
+++ b/devtools/conda-envs/full-stack.yaml
@@ -5,7 +5,7 @@ channels:
 dependencies:
   - python
   - pip
-  - openff-toolkit =0.15
+  - openff-toolkit ~=0.16
   - openff-fragmenter
   - openff-interchange =0.3
   - pymbar
@@ -31,4 +31,5 @@ dependencies:
 
   - openff-qcsubmit ~=0.50
   - qcarchivetesting
-  - h5py
\ No newline at end of file
+  - h5py
+