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Adding manually parmed to see if causes the issue #192

Adding manually parmed to see if causes the issue

Adding manually parmed to see if causes the issue #192

Workflow file for this run

name: CI
on: [push]
jobs:
tests:
name: Test on ${{ matrix.os }}, 🐍=${{ matrix.python-version }}, Program=${{ matrix.conda-env }}
runs-on: ${{ matrix.os }}
strategy:
fail-fast: false
matrix:
os: ["ubuntu-latest"]
python-version: ["3.9", "3.10", "3.11"]
steps:
- uses: actions/checkout@v4
- name: Additional info about the build
shell: bash
run: |
uname -a
df -h
ulimit -a
- name: Create Environment
uses: mamba-org/setup-micromamba@v2
with:
environment-file: environment.yml
environment-name: ties
create-args: >-
python=${{ matrix.python-version }}
- name: Environment Information
shell: bash -l {0}
run: |
conda info
conda list --show-channel-urls
- name: Install ties
shell: bash -l {0}
run: |
python -m pip install --no-deps .
- name: Install pytest
shell: bash -l {0}
run: |
pip install pytest
- name: Run pytest
shell: bash -l {0}
run: |
cd ties/testing
python -m pytest
# - name: Simple Ligand renaming
# run: |
# cd ties/examples/mol2_2ligands_MCL1
# python3 lig_api.py
- name: Use min API
shell: bash -l {0}
run: |
cd ties/examples/mol2_2ligands_MCL1
python3 min_api.py
python3 .test_min_api.py
- name: Use API
shell: bash -l {0}
run: |
cd ties/examples/mol2_2ligands_MCL1
python3 api.py
- name: CMD hybrid
shell: bash -l {0}
run: |
cd ties/examples/mol2_2ligands_MCL1
ties -l l02.mol2 l03.mol2 -nc -1 -dir cmdties
- name: CMD with protein
shell: bash -l {0}
run: |
cd ties/examples/mol2_2ligands_MCL1
ties -l l02.mol2 l03.mol2 -nc -1 -dir cmdties_protein -p protein.pdb