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install all from source in dev file, update CI
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chrisjonesBSU committed Jan 22, 2025
1 parent 578df9c commit 6abf8e8
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13 changes: 0 additions & 13 deletions .github/workflows/CI.yaml
Original file line number Diff line number Diff line change
Expand Up @@ -113,22 +113,9 @@ jobs:
uses: mamba-org/setup-micromamba@v2
with:
environment-file: environment-dev.yml
create-args: python=3.12

- name: Clone Foyer and GMSO
run: |
git clone https://github.com/mosdef-hub/foyer.git
git clone https://github.com/mosdef-hub/gmso.git
- name: Update Environment with foyer/gmso Dependencies
run: |
micromamba update --name mbuild-dev --file foyer/environment.yml
micromamba update --name mbuild-dev --file gmso/environment.yml

- name: Install Packages from Source
run: |
pip install -e foyer
pip install -e gmso
pip install -e .
- name: Run Bleeding Edge Tests
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51 changes: 29 additions & 22 deletions environment-dev.yml
Original file line number Diff line number Diff line change
Expand Up @@ -2,32 +2,39 @@ name: mbuild-dev
channels:
- conda-forge
dependencies:
- bump2version
- codecov
- ele
- gmso>=0.9.0
- foyer>=0.11.0
- freud>=2.0.0
- garnett>=0.7.1
- gsd>=2.9
- hoomd>=3
- intermol
- mdtraj
- networkx
- nglview>=3
- python=3.12
- boltons
- numpy=1.26.4
- openbabel>=3
- packmol>=20
- parmed>=3.4.3
- pip
- pre-commit
- py3Dmol
- pycifrw
- sympy
- unyt>=2.9.5
- boltons
- lark>=1.2
- lxml
- pydantic>=2
- networkx
- pytest
- pytest-azurepipelines
- openbabel>=3.0.0
- openmm
- gsd>=2.9
- parmed>=3.4.3
- packmol>=18
- pytest-cov
- python>=3.8
- 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/gmso.git@main
- git+https://github.com/mosdef-hub/foyer.git@main
- git+https://github.com/mosdef-hub/forcefield-utilities.git@main
18 changes: 4 additions & 14 deletions pyproject.toml
Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
[build-system]
requires = ["setuptools>=61.2", "versioningit"]
requires = ["setuptools>=61.2"]
build-backend = "setuptools.build_meta"

[project]
Expand Down Expand Up @@ -43,22 +43,12 @@ find = {namespaces = false}
[tool.setuptools.package-data]
mbuild = ['"utils/**"', '"lib/**"']

[tool.setuptools.dynamic]
version = {attr = "mbuild.__version__"}

[project.entry-points."mbuild.plugins"]
Alkane = "mbuild.lib.recipes.alkane:Alkane"
Monolayer = "mbuild.lib.recipes.monolayer:Monolayer"
Polymer = "mbuild.lib.recipes.polymer:Polymer"
SilicaInterface = "mbuild.lib.recipes.silica_interface:SilicaInterface"
TiledCompound = "mbuild.lib.recipes.tiled_compound:TiledCompound"

[tool.versioningit]
default-version = "1+unknown"

[tool.versioningit.format]
distance = "{base_version}+{distance}.{vcs}{rev}"
dirty = "{base_version}+{distance}.{vcs}{rev}.dirty"
distance-dirty = "{base_version}+{distance}.{vcs}{rev}.dirty"

[tool.versioningit.vcs]
method = "git"
match = ["*"]
default-tag = "0.0.0"

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