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Bump version to 0.1.1 (#182) #57

Bump version to 0.1.1 (#182)

Bump version to 0.1.1 (#182) #57

# This file is part of dxtb.
#
# SPDX-Identifier: Apache-2.0
# Copyright (C) 2024 Grimme Group
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
name: Tests (Ubuntu, PyTorch V1)
on:
push:
branches:
- main
- master
paths-ignore:
- "doc*/**"
- "./*.ya?ml"
- "**/*.md"
- "**/*.rst"
pull_request:
paths-ignore:
- "doc*/**"
- "./*.ya?ml"
- "**/*.md"
- "**/*.rst"
workflow_dispatch:
jobs:
main:
strategy:
fail-fast: false
matrix:
os: [ubuntu-latest]
python-version: ["3.8", "3.9", "3.10", "3.11"]
torch-version: ["1.11.0", "1.12.1", "1.13.1"]
exclude:
# Check latest versions here: https://download.pytorch.org/whl/torch/
#
# PyTorch issues:
# 3.11: https://github.com/pytorch/pytorch/issues/86566
# 3.12: https://github.com/pytorch/pytorch/issues/110436
# 3.13: https://github.com/pytorch/pytorch/issues/130249
#
# PyTorch<1.13.0 does only support Python<3.11 (Linux)
- python-version: "3.11"
torch-version: "1.11.0"
- python-version: "3.11"
torch-version: "1.12.1"
runs-on: ${{ matrix.os }}
defaults:
run:
shell: bash {0}
steps:
- name: Checkout code
uses: actions/checkout@v3
- name: Set up Python ${{ matrix.python-version }}
uses: actions/setup-python@v5
with:
python-version: ${{ matrix.python-version }}
- name: Install dependencies
run: |
python3 -m pip install --upgrade pip
python3 -m pip install tox
- name: Determine TOXENV
run: echo "TOXENV=py$(echo ${{ matrix.python-version }} | tr -d '.')-torch$(echo ${{ matrix.torch-version }} | tr -d '.')" >> $GITHUB_ENV
- name: Print TOXENV
run: echo "TOXENV is set to '${{ env.TOXENV }}'."
- name: Unittests with tox
run: EXTRAS=pyscf tox -e ${{ env.TOXENV }}-libcint