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torch.compile neighbors without graph breaks (#305) #1159

torch.compile neighbors without graph breaks (#305)

torch.compile neighbors without graph breaks (#305) #1159

Workflow file for this run

name: CI
on:
push:
branches:
- "main"
pull_request:
branches:
- "main"
schedule:
- cron: "0 0 * * 0" # Run every Sunday at 0:00
jobs:
test:
runs-on: "ubuntu-latest"
defaults: # Needed for conda
run:
shell: bash -l {0}
steps:
- name: Check out
uses: actions/checkout@v2
- name: Create a conda environment
uses: conda-incubator/setup-miniconda@v2
with:
activate-environment: torchmd-net
environment-file: environment.yml
miniforge-variant: Mambaforge
use-mamba: true
- name: Install the package
run: pip -vv install .
- name: List the conda environment
run: conda list
- name: Lint with flake8
run: |
# stop the build if there are Python syntax errors or undefined names
flake8 . --count --select=E9,F63,F7,F82 --show-source --statistics
# exit-zero treats all errors as warnings. The GitHub editor is 127 chars wide
flake8 . --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics
- name: Run tests
run: pytest -v -s
- name: Test torchmd-train utility
run: torchmd-train --help