Update Molecule.from_qcshema, notebook

openforcefield · Nov 8, 2023 · 1e02018 · 1e02018
1 parent 575501a
commit 1e02018
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Showing 9 changed files with 848 additions and 262 deletions.
diff --git a/devtools/conda-envs/beta_rc_env.yaml b/devtools/conda-envs/beta_rc_env.yaml
@@ -37,7 +37,7 @@ dependencies:
   - bson
   - msgpack-python
   - qcelemental
-  - qcportal >=0.15, <0.50.0a0
+  - qcportal >=0.50
   - qcengine
   - nglview
   - mdtraj

diff --git a/devtools/conda-envs/openeye-examples.yaml b/devtools/conda-envs/openeye-examples.yaml
@@ -35,7 +35,7 @@ dependencies:
   - bson
   - msgpack-python
   - qcelemental
-  - qcportal >=0.15, <0.50.0a0
+  - qcportal >=0.50
   - qcengine
   - mdtraj
   - parmed =3

diff --git a/devtools/conda-envs/openeye.yaml b/devtools/conda-envs/openeye.yaml
@@ -35,7 +35,7 @@ dependencies:
   - bson
   - msgpack-python
   - qcelemental
-  - qcportal >=0.15, <0.50.0a0
+  - qcportal >=0.50
   - qcengine
   - mdtraj
   - nglview

diff --git a/devtools/conda-envs/rdkit-examples.yaml b/devtools/conda-envs/rdkit-examples.yaml
@@ -37,7 +37,7 @@ dependencies:
   - bson
   - msgpack-python
   - qcelemental
-  - qcportal >=0.15, <0.50.0a0
+  - qcportal >=0.50
   - qcengine
   - nbval
   - mdtraj

diff --git a/devtools/conda-envs/rdkit.yaml b/devtools/conda-envs/rdkit.yaml
@@ -35,6 +35,6 @@ dependencies:
   - bson
   - msgpack-python
   - qcelemental
-  - qcportal >=0.15, <0.50.0a0
+  - qcportal >=0.50
   - qcengine
   - nglview
diff --git a/devtools/conda-envs/test_env.yaml b/devtools/conda-envs/test_env.yaml
@@ -36,7 +36,7 @@ dependencies:
   - bson
   - msgpack-python
   - qcelemental
-  - qcportal >=0.15, <0.50.0a0
+  - qcportal >=0.50
   - qcengine
   - nglview
   - mdtraj