Merge pull request #23 from asapdiscovery/big_improvements

Big improvements

.github/workflows/CI.yaml

@@ -21,7 +21,7 @@ jobs:
     runs-on: ${{ matrix.os }}
     strategy:
       matrix:
-        os: [macOS-latest, ubuntu-latest]
+        os: [macOS-12, ubuntu-latest]
         python-version: ["3.10"]
 
     steps:

.gitignore

@@ -107,3 +107,7 @@ ENV/
 
 # In-tree generated files
 */_version.py
+
+# sqlite db file
+*.db
+*.sqlite3

devtools/conda-envs/falcbot.yaml

@@ -18,6 +18,7 @@ dependencies:
   # falcbot
   - slack-bolt
   - pydantic<2.0a0
+  - biopython
 
 
   # ml
@@ -58,11 +59,11 @@ dependencies:
 
     # Pip-only installs
   - pip:
-    - git+https://github.com/choderalab/asapdiscovery@main#egg=asapdiscovery-alchemy&subdirectory=asapdiscovery-alchemy
-    - git+https://github.com/choderalab/asapdiscovery@main#egg=asapdiscovery-data&subdirectory=asapdiscovery-data
-    - git+https://github.com/choderalab/asapdiscovery@main#egg=asapdiscovery-modeling&subdirectory=asapdiscovery-modeling
-    - git+https://github.com/choderalab/asapdiscovery@main#egg=asapdiscovery-docking&subdirectory=asapdiscovery-docking
-    - git+https://github.com/choderalab/asapdiscovery@main#egg=asapdiscovery-ml&subdirectory=asapdiscovery-ml
+    - git+https://github.com/choderalab/asapdiscovery@cdd_download#egg=asapdiscovery-alchemy&subdirectory=asapdiscovery-alchemy
+    - git+https://github.com/choderalab/asapdiscovery@cdd_download#egg=asapdiscovery-data&subdirectory=asapdiscovery-data
+    - git+https://github.com/choderalab/asapdiscovery@cdd_download#egg=asapdiscovery-modeling&subdirectory=asapdiscovery-modeling
+    - git+https://github.com/choderalab/asapdiscovery@cdd_download#egg=asapdiscovery-docking&subdirectory=asapdiscovery-docking
+    - git+https://github.com/choderalab/asapdiscovery@cdd_download#egg=asapdiscovery-ml&subdirectory=asapdiscovery-ml