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Don't perturb LJ sigma for ghost atoms #211

Don't perturb LJ sigma for ghost atoms

Don't perturb LJ sigma for ghost atoms #211

Workflow file for this run

name: Pull-Request
on:
pull_request:
branches: [devel, main]
jobs:
build:
name: build (${{ matrix.python-version }}, ${{ matrix.platform.name }})
runs-on: ${{ matrix.platform.os }}
strategy:
max-parallel: 9
fail-fast: false
matrix:
python-version: ["3.10", "3.11", "3.12"]
platform:
- { name: "windows", os: "windows-latest", shell: "pwsh" }
- { name: "linux", os: "ubuntu-latest", shell: "bash -l {0}" }
- { name: "macos", os: "macos-latest", shell: "bash -l {0}" }
exclude:
# Exclude all but the latest Python from all
# but Linux
- platform:
{ name: "macos", os: "macos-latest", shell: "bash -l {0}" }
python-version: "3.10"
- platform: { name: "windows", os: "windows-latest", shell: "pwsh" }
python-version: "3.10"
- platform:
{ name: "macos", os: "macos-latest", shell: "bash -l {0}" }
python-version: "3.12" # MacOS can't run 3.12 yet...
- platform: { name: "windows", os: "windows-latest", shell: "pwsh" }
python-version: "3.11"
environment:
name: biosimspace-build
defaults:
run:
shell: ${{ matrix.platform.shell }}
env:
SIRE_DONT_PHONEHOME: 1
SIRE_SILENT_PHONEHOME: 1
REPO: "${{ github.event.pull_request.head.repo.full_name || github.repository }}"
steps:
- uses: conda-incubator/setup-miniconda@v3
with:
auto-update-conda: true
python-version: ${{ matrix.python-version }}
activate-environment: bss_build
miniforge-version: latest
miniforge-variant: Mambaforge
use-mamba: true
#
- name: Clone the feature branch
run: git clone -b ${{ github.head_ref }} --single-branch https://github.com/${{ env.REPO }} biosimspace
#
- name: Setup Conda
run: mamba install -y -c conda-forge boa anaconda-client packaging pip-requirements-parser
#
- name: Update Conda recipe
run: python ${{ github.workspace }}/biosimspace/actions/update_recipe.py
#
- name: Prepare build location
run: mkdir ${{ github.workspace }}/build
#
- name: Build Conda package using mamba build using main channel
if: ${{ github.base_ref == 'main' }}
run: conda mambabuild -c conda-forge -c openbiosim/label/main ${{ github.workspace }}/biosimspace/recipes/biosimspace
#
- name: Build Conda package using mamba build using dev channel
if: ${{ github.base_ref != 'main' }}
run: conda mambabuild -c conda-forge -c openbiosim/label/dev ${{ github.workspace }}/biosimspace/recipes/biosimspace