PR comments: update generate_envs with h5 dependency and newline at EOF
(and yapf generate_envs.py)
@@ -29,6 +29,7 @@ dependencies:
- postgresql
- alembic
- tqdm
+ - h5py
# Test depends
- pytest
@@ -82,26 +83,32 @@ def generate_yaml(filename=None, channels=None, dependencies=None, pip_dependenc
yaml.dump(env, handle)
-environs = [{
+environs = [
+ {
# No extra dependancies, the base env
"filename": "base.yaml",
-}, {
+ },
+ {
# Tools to test out all available adapters, ipy is for Parsl
- "filename": "adapters.yaml",
- "dependencies": ["rdkit", "dask", "distributed", "dask-jobqueue>=0.5.0", "ipyparallel", "ipykernel",
- "parsl>=0.8.0"],
+ "filename":
+ "adapters.yaml",
+ "dependencies":
+ ["rdkit", "dask", "distributed", "dask-jobqueue>=0.5.0", "ipyparallel", "ipykernel", "parsl>=0.8.0"],
"pip_dependencies": ["fireworks"]
-}, {
+ },
+ {
# Tests for the OpenFF toolchain (geometric and torsiondrive)
"filename": "openff.yaml",
"channels": ["psi4"],
"dependencies": ["psi4>=1.3", "rdkit", "geometric>=0.9.3", "torsiondrive"],
-}, {
+ },
+ {
# Tests for the current development heads
- "filename": "dev_head.yaml",
+ "filename":
+ "dev_head.yaml",
"dependencies": ["rdkit"],
"qca_ecosystem": [],
"pip_dependencies": [
@@ -110,7 +117,8 @@ environs = [{
"git+git://github.com/leeping/geomeTRIC#egg=geometric",
"git+git://github.com/lpwgroup/torsiondrive.git#egg=torsiondrive",
] # yapf: disable
-}]
+ }
+]
for envdata in environs:
generate_yaml(**envdata)
