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Test against openff-interchange-0.4.0beta1
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mattwthompson committed Aug 29, 2024
1 parent c84b321 commit fffc9eb
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Showing 9 changed files with 19 additions and 10 deletions.
1 change: 1 addition & 0 deletions devtools/conda-envs/conda.yaml
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name: latest-deployment
channels:
- conda-forge/label/openff-interchange_rc
- conda-forge
dependencies:
# Base depends
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1 change: 1 addition & 0 deletions devtools/conda-envs/conda_oe.yaml
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@@ -1,5 +1,6 @@
name: latest-deployment
channels:
- conda-forge/label/openff-interchange_rc
- conda-forge
- openeye
dependencies:
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1 change: 1 addition & 0 deletions devtools/conda-envs/installer.yaml
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name: constructor

channels:
- conda-forge/label/openff-interchange_rc
- defaults
- conda-forge

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5 changes: 3 additions & 2 deletions devtools/conda-envs/openeye-examples.yaml
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@@ -1,11 +1,12 @@
name: openeye-examples
channels:
- conda-forge/label/openff-interchange_rc
- openeye
- conda-forge
dependencies:
# Base depends
- python
- pydantic =1
- pydantic
- packaging
- numpy
- networkx
Expand All @@ -19,7 +20,7 @@ dependencies:
- openff-amber-ff-ports >=0.0.3
- openff-units =0.2.0
- openff-utilities >=0.1.5
- openff-interchange-base >=0.3.19
- openff-interchange-base >=0.4.0beta1
- openff-nagl-base ~=0.4.0
- openff-nagl-models ==0.3.0
- typing_extensions
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5 changes: 3 additions & 2 deletions devtools/conda-envs/openeye.yaml
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@@ -1,11 +1,12 @@
name: openff-toolkit-test-openeye
channels:
- conda-forge/label/openff-interchange_rc
- openeye
- conda-forge
dependencies:
# Base depends
- python
- pydantic =1
- pydantic
- packaging
- numpy
- networkx
Expand All @@ -19,7 +20,7 @@ dependencies:
- openff-units =0.2.0
- openff-amber-ff-ports
- openff-utilities >=0.1.5
- openff-interchange-base >=0.3.19
- openff-interchange-base >=0.4.0beta1
- openff-nagl-base ~=0.4.0
- openff-nagl-models ==0.3.0
- typing_extensions
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5 changes: 3 additions & 2 deletions devtools/conda-envs/rdkit-examples.yaml
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@@ -1,10 +1,11 @@
name: rdkit-examples
channels:
- conda-forge/label/openff-interchange_rc
- conda-forge
dependencies:
# Base depends
- python
- pydantic =1
- pydantic
- packaging
- numpy
- networkx
Expand All @@ -18,7 +19,7 @@ dependencies:
- openff-amber-ff-ports >=0.0.3
- openff-units =0.2.0
- openff-utilities >=0.1.5
- openff-interchange-base >=0.3.19
- openff-interchange-base >=0.4.0beta1
- openff-nagl-base ~=0.4.0
- openff-nagl-models ==0.3.0
- typing_extensions
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5 changes: 3 additions & 2 deletions devtools/conda-envs/rdkit.yaml
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@@ -1,10 +1,11 @@
name: openff-toolkit-test-rdkit
channels:
- conda-forge/label/openff-interchange_rc
- conda-forge
dependencies:
# Base depends
- python
- pydantic =1
- pydantic
- packaging
- numpy
- networkx
Expand All @@ -18,7 +19,7 @@ dependencies:
- openff-units =0.2.0
- openff-amber-ff-ports
- openff-utilities >=0.1.5
- openff-interchange-base >=0.3.19
- openff-interchange-base >=0.4.0beta1
- openff-nagl-base ~=0.4.0
- openff-nagl-models ==0.3.0
- typing_extensions
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1 change: 1 addition & 0 deletions devtools/conda-envs/release-build.yaml
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@@ -1,5 +1,6 @@
name: release-build
channels:
- conda-forge/label/openff-interchange_rc
- conda-forge

dependencies:
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5 changes: 3 additions & 2 deletions devtools/conda-envs/test_env.yaml
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@@ -1,5 +1,6 @@
name: openff-toolkit-test
channels:
- conda-forge/label/openff-interchange_rc
- openeye
- conda-forge
dependencies:
Expand All @@ -19,7 +20,7 @@ dependencies:
- openff-units =0.2.0
- openff-amber-ff-ports
- openff-utilities >=0.1.5
- openff-interchange-base >=0.3.19
- openff-interchange-base >=0.4.0beta1
- openff-nagl-base ~=0.4.0
- openff-nagl-models ==0.3.0
# Toolkit-specific
Expand Down Expand Up @@ -47,7 +48,7 @@ dependencies:
- nomkl
- mypy
- typing_extensions
- pydantic =1
- pydantic
- pip:
- types-setuptools
- types-toml
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