Package cleanup (#698)

* add cattsunami package dependencies

* add data-oc package dependencies

* update install and dependencies

* update dependencies

* typo

* fix parentheses in release statement

* release inputs only on dispatch

* remove superfluous check of release.tag_name

* add urls to packages

.github/workflows/release.yml

@@ -3,11 +3,7 @@ name: release
 on:
   release:
     types: [published]
-    inputs:
-      release-pypi:
-        required: true
-        type: boolean
-        default: true
+
   workflow_dispatch:
     inputs:
       release-pypi:
@@ -33,7 +29,7 @@ jobs:
     needs: [ build ]
     runs-on: ubuntu-latest
     if: |
-      github.event.inputs.release-pypi == 'true' && ( startsWith(github.ref_name, 'fairchem_core-') || startsWith(github.event.release.tag_name, 'fairchem_core-') )
+      ( github.event.inputs.release-pypi == 'true' && startsWith(github.ref_name, 'fairchem_core-') ) || startsWith(github.event.release.tag_name, 'fairchem_core-')
 
     environment:
       name: pypi
@@ -58,7 +54,7 @@ jobs:
     needs: [ build ]
     runs-on: ubuntu-latest
     if: |
-      github.event.inputs.release-pypi == 'true' && ( startsWith(github.ref_name, 'fairchem_data_oc-') || startsWith(github.event.release.tag_name, 'fairchem_data_oc-') )
+      ( github.event.inputs.release-pypi == 'true' && startsWith(github.ref_name, 'fairchem_data_oc-') ) || startsWith(github.event.release.tag_name, 'fairchem_data_oc-')
 
     environment:
       name: pypi
@@ -83,7 +79,7 @@ jobs:
     needs: [ build ]
     runs-on: ubuntu-latest
     if: |
-      github.event.inputs.release-pypi == 'true' && ( startsWith(github.ref_name, 'fairchem_demo_ocpapi-') || startsWith(github.event.release.tag_name, 'fairchem_demo_ocpapi-') )
+      ( github.event.inputs.release-pypi == 'true' && startsWith(github.ref_name, 'fairchem_demo_ocpapi-') ) || startsWith(github.event.release.tag_name, 'fairchem_demo_ocpapi-')
 
     environment:
       name: pypi
@@ -108,7 +104,7 @@ jobs:
     needs: [ build ]
     runs-on: ubuntu-latest
     if: |
-      github.event.inputs.release-pypi == 'true' && ( startsWith(github.ref_name, 'fairchem_applications_cattsunami-') || startsWith(github.event.release.tag_name, 'fairchem_applications_cattsunami-') )
+      ( github.event.inputs.release-pypi == 'true' && startsWith(github.ref_name, 'fairchem_applications_cattsunami-') ) || startsWith(github.event.release.tag_name, 'fairchem_applications_cattsunami-')
 
     environment:
       name: pypi

.github/workflows/test-release.yml

@@ -26,7 +26,7 @@ jobs:
     needs: [ build ]
     runs-on: ubuntu-latest
     if: |
-      github.event.inputs.release-pypi == 'true' && ( startsWith(github.ref_name, 'fairchem_core-') || startsWith(github.event.release.tag_name, 'fairchem_core-') )
+      github.event.inputs.release-pypi == 'true' && startsWith(github.ref_name, 'fairchem_core-')
 
     environment:
       name: test-pypi
@@ -52,7 +52,7 @@ jobs:
     needs: [ build ]
     runs-on: ubuntu-latest
     if: |
-      github.event.inputs.release-pypi == 'true' && ( startsWith(github.ref_name, 'fairchem_data_oc-') || startsWith(github.event.release.tag_name, 'fairchem_data_oc-') )
+      github.event.inputs.release-pypi == 'true' && startsWith(github.ref_name, 'fairchem_data_oc-')
 
     environment:
       name: test-pypi
@@ -78,7 +78,7 @@ jobs:
     needs: [ build ]
     runs-on: ubuntu-latest
     if: |
-      github.event.inputs.release-pypi == 'true' && ( startsWith(github.ref_name, 'fairchem_demo_ocpapi-') || startsWith(github.event.release.tag_name, 'fairchem_demo_ocpapi-') )
+      github.event.inputs.release-pypi == 'true' && startsWith(github.ref_name, 'fairchem_demo_ocpapi-')
 
     environment:
       name: test-pypi
@@ -104,7 +104,7 @@ jobs:
     needs: [ build ]
     runs-on: ubuntu-latest
     if: |
-      github.event.inputs.release-pypi == 'true' && ( startsWith(github.ref_name, 'fairchem_applications_cattsunami-') || startsWith(github.event.release.tag_name, 'fairchem_applications_cattsunami-') )
+      github.event.inputs.release-pypi == 'true' && startsWith(github.ref_name, 'fairchem_applications_cattsunami-')
 
     environment:
       name: test-pypi

packages/fairchem-applications-AdsorbML/pyproject.toml

@@ -10,6 +10,7 @@ license = {text = "MIT License"}
 
 [project.urls]
 repository = "https://github.com/FAIR-Chem/fairchem/tree/main/src/fairchem/applications/AdsorbML"
+documentation = "https://fair-chem.github.io/"
 
 [tool.hatch.version]
 source = "vcs"

packages/fairchem-applications-cattsunami/pyproject.toml

@@ -7,9 +7,19 @@ name = "fairchem-applications-cattsunami"
 dynamic = ["version", "readme"]
 description = "Accelerating Transition State Energy Calculations with Pre-trained Graph Neural Networks"
 license = {text = "MIT License"}
+dependencies = [
+    "torch>=2.2",
+    "numpy>=1.25.0",
+    "scipy",
+    "ase",
+    "networkx",
+    "fairchem-core",
+    "fairchem-data-oc"
+]
 
 [project.urls]
 repository = "http://github.com/Fair-Chem/src/fairchem/applications/cattsunami"
+documentation = "https://fair-chem.github.io/"
 
 [tool.hatch.version]
 source = "vcs"

packages/fairchem-data-oc/pyproject.toml

@@ -7,9 +7,18 @@ name = "fairchem-data-oc"
 dynamic = ["version", "readme"]
 description = "Code for generating adsorbate-catalyst input configurations"
 license = {text = "MIT License"}
+dependencies = [
+    "numpy>=1.25.0",
+    "scipy",
+    "matplotlib",
+    "ase",  #  this was pinned to 3.22.1
+    "pymatgen>=2023.10.3",  # this was pinned to 2023.5.10
+    "tqdm"
+]
 
 [project.urls]
 repository = "https://github.com/FAIR-Chem/fairchem/tree/main/src/fairchem/data/oc"
+documentation = "https://fair-chem.github.io/"
 
 [tool.hatch.version]
 source = "vcs"

packages/fairchem-data-om/pyproject.toml

@@ -15,6 +15,7 @@ dependencies = [
 
 [project.urls]
 repository = "https://github.com/FAIR-Chem/fairchem/tree/main/src/fairchem/data/om"
+documentation = "https://fair-chem.github.io/"
 
 [tool.hatch.metadata]
 allow-direct-references = true

packages/fairchem-demo-ocpapi/pyproject.toml

@@ -28,6 +28,7 @@ dependencies = [
 [project.urls]
 repository = "https://github.com/FAIR-Chem/fairchem/tree/main/src/fairchem/demo/ocpapi"
 home = "https://open-catalyst.metademolab.com/"
+documentation = "https://fair-chem.github.io/"
 
 [project.optional-dependencies]
 dev = [

src/fairchem/data/oc/README.md

@@ -5,14 +5,10 @@
 
 This repository hosts the adsorbate-catalyst input generation workflow used in the [Open Catalyst Project](https://opencatalystproject.org/).
 
-## Setup
+## Install
 
-The easiest way to install prerequisites is via [conda](https://conda.io/docs/index.html). After installing [conda](http://conda.pydata.org/), run the following commands:
-
-* Create a new environment: `conda create -n ocp python=3.9`
-* Activate the newly created environment: `conda activate ocp`
-* Install specific versions of Pymatgen and ASE: `pip install pymatgen==2023.5.10 ase==3.22.1`
-* Clone this repo and install with: `pip install -e .`
+To install just run in your favorite environment with python >= 3.9
+* `pip install fairchem-data-oc`
 
 ## Workflow