Fix #1215 (#1228)

* Pin to cairo=*=1010 builds * Fix pinning * Add cached-property * Faster test * Pin to recent version of QCPortal * Remove debug code
openforcefield · Mar 25, 2022 · 94aa01b · 94aa01b
1 parent 615f825
commit 94aa01b
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Showing 4 changed files with 14 additions and 5 deletions.
diff --git a/devtools/conda-envs/beta_rc_env.yaml b/devtools/conda-envs/beta_rc_env.yaml
@@ -16,6 +16,8 @@ dependencies:
   - networkx
   - ambertools
   - rdkit
+  # https://github.com/openforcefield/openff-toolkit/issues/1215#issuecomment-1078446482
+  - cairo=1.16.0=*_1010
   - xmltodict
     # Test-only/optional/dev
   - mdtraj
@@ -32,7 +34,7 @@ dependencies:
   - bson
   - msgpack-python
   - qcelemental
-  - qcportal
+  - qcportal >=0.15
   - qcengine
   - openff-interchange
   # Typing

diff --git a/devtools/conda-envs/openeye.yaml b/devtools/conda-envs/openeye.yaml
@@ -17,7 +17,7 @@ dependencies:
   - coverage
   - numpy
   - networkx
-  - parmed  # ??? what ???
+  - parmed
   - openeye-toolkits
   - packaging
     # Removed until a new release which targets openff-toolkit is made.
@@ -29,13 +29,14 @@ dependencies:
   - openff-utilities
   - smirnoff99Frosst
   - cachetools
+  - cached-property
   - pyyaml
   - toml
   - bson
   - msgpack-python
   - xmltodict
   - qcelemental
-  - qcportal
+  - qcportal >=0.15
   - qcengine
   - mdtraj
   - pip:

diff --git a/devtools/conda-envs/rdkit.yaml b/devtools/conda-envs/rdkit.yaml
@@ -18,6 +18,8 @@ dependencies:
   - networkx
   - ambertools
   - rdkit
+  # https://github.com/openforcefield/openff-toolkit/issues/1215#issuecomment-1078446482
+  - cairo=1.16.0=*_1010
   - packaging
     # Removed until a new release which targets openff-toolkit is made.
 #  - openmmforcefields
@@ -28,13 +30,14 @@ dependencies:
   - openff-utilities
   - smirnoff99Frosst
   - cachetools
+  - cached-property
   - pyyaml
   - toml
   - bson
   - msgpack-python
   - xmltodict
   - qcelemental
-  - qcportal
+  - qcportal >=0.15
   - qcengine
   - mdtraj
   - pip:

diff --git a/devtools/conda-envs/test_env.yaml b/devtools/conda-envs/test_env.yaml
@@ -17,6 +17,8 @@ dependencies:
   - networkx
   - ambertools
   - rdkit
+  # https://github.com/openforcefield/openff-toolkit/issues/1215#issuecomment-1078446482
+  - cairo=1.16.0=*_1010
   - xmltodict
     # Test-only/optional/dev
   - pytest
@@ -28,14 +30,15 @@ dependencies:
   - openeye-toolkits
   - mdtraj
   - cachetools
+  - cached-property
   - black
   - isort
   - pyyaml
   - toml
   - bson
   - msgpack-python
   - qcelemental
-  - qcportal
+  - qcportal >=0.15
   - qcengine
   - mdtraj
   # Typing