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Replace setup.py with pyproject.toml, update actions to latest versions #865

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Jan 23, 2025
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add latest env, install all mosdef from source, update bleeding edge CI
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chrisjonesBSU committed Jan 22, 2025
commit 3d00ea92ef08556e991f2cc311a921e1470733dd
18 changes: 1 addition & 17 deletions .github/workflows/CI.yaml
Original file line number Diff line number Diff line change
@@ -94,26 +94,10 @@ jobs:
- name: Install Mamba
uses: mamba-org/setup-micromamba@v2
with:
environment-file: environment-dev.yml
create-args: python=3.12

- name: Clone mBuild and Foyer and forcefield-utilities
run: |
git clone https://github.com/mosdef-hub/mbuild.git
git clone https://github.com/mosdef-hub/foyer.git
git clone https://github.com/mosdef-hub/forcefield-utilities.git

- name: Update Environment with mbuild/foyer/ffutils Dependencies
run: |
micromamba update --name gmso-dev --file mbuild/environment.yml
micromamba update --name gmso-dev --file foyer/environment.yml
micromamba update --name gmso-dev --file forcefield-utilities/environment-dev.yml
environment-file: environment-latest.yml

- name: Install Packages from Source
run: |
pip install -e mbuild
pip install -e foyer
pip install -e forcefield-utilities
pip install -e .

- name: Check environment
40 changes: 40 additions & 0 deletions environment-latest.yml
Original file line number Diff line number Diff line change
@@ -0,0 +1,40 @@
name: gmso-latest
channels:
- conda-forge
dependencies:
- python=3.12
- boltons
- numpy=1.26.4
- sympy
- unyt>=2.9.5
- boltons
- lark>=1.2
- lxml
- pydantic>=2
- networkx
- pytest
- openbabel>=3.0.0
- openmm
- gsd>=2.9
- parmed>=3.4.3
- packmol>=18
- pytest-cov
- rdkit>=2021
- requests
- scipy
- treelib
- codecov
- bump2version
- matplotlib
- ipywidgets
- ele>=0.2.0
- pre-commit
- pandas
- symengine
- python-symengine
- hoomd>=4.0,<5.0
- importlib_resources
- pip:
- git+https://github.com/mosdef-hub/mbuild.git@main
- git+https://github.com/mosdef-hub/foyer.git@main
- git+https://github.com/mosdef-hub/forcefield-utilities.git@main