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use kind_name as element tag in the xyz file #609

use kind_name as element tag in the xyz file

use kind_name as element tag in the xyz file #609

Workflow file for this run

name: Continuous Integration
on:
push:
branches:
- main
pull_request:
jobs:
test-plugin:
runs-on: ubuntu-latest
strategy:
matrix:
aiida-version:
- '2.4.3'
- '2.5.1'
timeout-minutes: 30
steps:
- uses: actions/checkout@v2
- name: Set up Docker Buildx
uses: docker/setup-buildx-action@v1
# see https://github.com/docker/build-push-action/blob/master/docs/advanced/cache.md#github-cache
- name: Cache Docker layers
uses: actions/cache@v2
with:
path: /tmp/.buildx-cache
key: ${{ runner.os }}-buildx-${{ github.sha }}
restore-keys: |
${{ runner.os }}-buildx-
- name: Build
uses: docker/build-push-action@v2
with:
context: .
push: false
load: true
tags: aiida_cp2k_test
cache-from: type=local,src=/tmp/.buildx-cache
cache-to: type=local,dest=/tmp/.buildx-cache-new
build-args: |
AIIDA_VERSION=${{ matrix.aiida-version }}
# Temp fix
# https://github.com/docker/build-push-action/issues/252
# https://github.com/moby/buildkit/issues/1896
- name: Move cache
run: |
rm -rf /tmp/.buildx-cache
mv /tmp/.buildx-cache-new /tmp/.buildx-cache
- name: Create container from aiida_cp2k_test image and test the plugin inside
run: |
export DOCKERID=`docker run -d aiida_cp2k_test`
sleep 5
docker logs $DOCKERID
docker exec --tty --user aiida $DOCKERID /bin/bash -l -c 'cd /home/aiida/aiida-cp2k/ && py.test --cov aiida_cp2k --cov-append .'
docs:
runs-on: ubuntu-latest
timeout-minutes: 10
strategy:
matrix:
python-version: [3.11]
steps:
- uses: actions/checkout@v2
- name: Set up Python ${{ matrix.python-version }}
uses: actions/setup-python@v2
with:
python-version: ${{ matrix.python-version }}
- name: Install python dependencies
run: |
pip install --upgrade pip
pip install -e .[docs,dev]
- name: Build docs
run: cd docs && make