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tweaks for mordred descriptors job #496

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tweaks for mordred descriptors job

tweaks for mordred descriptors job #496

Workflow file for this run

.github/workflows/build.yaml at 4f12769
---
name: build
# Actions that take place on branches
# or are driven by pull-requests to the main/master branch.
# -----------------
# Control variables (GitHub Secrets)
# -----------------
#
# (n/a)
#
# -----------
# Environment (GitHub Environments)
# -----------
#
# Environment (n/a)
on:
push:
branches:
- '**'
tags-ignore:
- '**'
schedule:
# Build every day at 6:01am...
- cron: '1 6 * * *'
jobs:
test:
runs-on: ubuntu-latest
steps:
- name: Checkout
uses: actions/checkout@v4
- name: Set up Python
uses: actions/setup-python@v5
with:
python-version: '3.10'
- name: Install dependencies
run: |
python -m pip install --upgrade pip
pip install -r build-requirements.txt
- name: Jote
run: |
jote --manifest manifest-fragnet-search.yaml --dry-run --allow-no-tests
jote --manifest manifest-im-virtual-screening.yaml --dry-run
jote --manifest manifest-silicos-it.yaml --dry-run --allow-no-tests
jote --manifest manifest-dmpk.yaml --dry-run
jote --manifest manifest-im-mordred.yaml --dry-run
build-prep:
needs: test
runs-on: ubuntu-latest
steps:
- name: Checkout
uses: actions/checkout@v4
- name: Build
run: docker build -f Dockerfile-prep .
build-nextflow:
needs: test
runs-on: ubuntu-latest
steps:
- name: Checkout
uses: actions/checkout@v4
- name: Build
run: docker build -f Dockerfile-nextflow .
build-rdock:
needs: test
runs-on: ubuntu-latest
steps:
- name: Checkout
uses: actions/checkout@v4
- name: Build
run: docker build -f Dockerfile-rdock .
build-smina:
needs: test
runs-on: ubuntu-latest
steps:
- name: Checkout
uses: actions/checkout@v4
- name: Build
run: docker build -f Dockerfile-smina .
build-oddt:
needs: test
runs-on: ubuntu-latest
steps:
- name: Checkout
uses: actions/checkout@v4
- name: Build
run: docker build -f Dockerfile-oddt .
build-plants:
needs: test
runs-on: ubuntu-latest
steps:
- name: Checkout
uses: actions/checkout@v4
- name: Build
run: docker build -f Dockerfile-plants .
build-fragnet-search:
needs: test
runs-on: ubuntu-latest
steps:
- name: Checkout
uses: actions/checkout@v4
- name: Build
run: docker build -f Dockerfile-fns .
build-jaqpot:
needs: test
runs-on: ubuntu-latest
steps:
- name: Checkout
uses: actions/checkout@v4
- name: Build
run: docker build -f Dockerfile-jaqpot .
build-moldb:
needs: test
runs-on: ubuntu-latest
steps:
- name: Checkout
uses: actions/checkout@v4
- name: Build
run: docker build -f Dockerfile-moldb .
build-dmpk:
needs: test
runs-on: ubuntu-latest
steps:
- name: Checkout
uses: actions/checkout@v4
- name: Build
run: docker build -f Dockerfile-dmpk .
build-mordred:
needs: test
runs-on: ubuntu-latest
steps:
- name: Checkout
uses: actions/checkout@v4
- name: Build
run: docker build -f Dockerfile-mordred .