Skip to content

Commit

Permalink
Make libcint interface optional (#166)
Browse files Browse the repository at this point in the history
  • Loading branch information
marvinfriede authored Sep 18, 2024
1 parent 4562481 commit b4e3edd
Show file tree
Hide file tree
Showing 57 changed files with 1,566 additions and 219 deletions.
96 changes: 96 additions & 0 deletions .github/workflows/macos-arm.yaml
Original file line number Diff line number Diff line change
@@ -0,0 +1,96 @@
# 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 (macOS arm)

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: [macos-14]
# Python 3.8/3.9 is not on macos-latest (macos-14-arm64)
# https://github.com/actions/setup-python/issues/696
python-version: ["3.10", "3.11"]
# only test oldest and newest version of torch
torch-version: ["1.11.0", "2.4.1"]
exclude:
# Check latest versions here: https://download.pytorch.org/whl/torch/
#
# PyTorch now fully supports Python=<3.11
# see: https://github.com/pytorch/pytorch/issues/86566
#
# PyTorch does now support Python 3.12 (macOS only 2.2)
# see: https://github.com/pytorch/pytorch/issues/110436
- python-version: "3.12"
torch-version: "1.11.0"
# PyTorch<1.13.0 does only support Python=<3.10
# On macOS and Windows, 1.13.x is also not supported for Python>=3.10
- python-version: "3.11"
torch-version: "1.11.0"
- python-version: "3.11"
torch-version: "1.12.1"
- python-version: "3.11"
torch-version: "1.13.1"

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 '.')-nolibcint" >> $GITHUB_ENV

- name: Print TOXENV
run: echo "TOXENV is set to '${{ env.TOXENV }}'."

- name: Unittests with tox
run: EXTRAS=pyscf tox -e ${{ env.TOXENV }}
104 changes: 104 additions & 0 deletions .github/workflows/macos-x86.yaml
Original file line number Diff line number Diff line change
@@ -0,0 +1,104 @@
# 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 (macOS x86)

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: [macos-12, macos-13]
python-version: ["3.8", "3.9", "3.10", "3.11"]
# only test oldest and newest version of torch
torch-version: ["1.11.0", "2.2.2"]
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
#
# Wheels for macOS x86_64 are deprecated since 2.3.0
#
# PyTorch<2.2.0 does only support Python<3.12 (all platforms)
- python-version: "3.12"
torch-version: "1.11.0"
- python-version: "3.12"
torch-version: "1.12.1"
- python-version: "3.12"
torch-version: "1.13.1"
- python-version: "3.12"
torch-version: "2.0.1"
- python-version: "3.12"
torch-version: "2.1.2"
# PyTorch<2.0.0 does only support Python<3.11 (macOS and Windows)
- python-version: "3.11"
torch-version: "1.11.0"
- python-version: "3.11"
torch-version: "1.12.1"
- python-version: "3.11"
torch-version: "1.13.1"

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 '.')-nolibcint" >> $GITHUB_ENV

- name: Print TOXENV
run: echo "TOXENV is set to '${{ env.TOXENV }}'."

- name: Unittests with tox
run: EXTRAS=pyscf tox -e ${{ env.TOXENV }}
99 changes: 99 additions & 0 deletions .github/workflows/ubuntu-nolibcint.yaml
Original file line number Diff line number Diff line change
@@ -0,0 +1,99 @@
# 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, no libcint)

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: ["2.4.1"]
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<2.2.0 does only support Python<3.12 (all platforms)
- python-version: "3.12"
torch-version: "2.0.1"
- python-version: "3.12"
torch-version: "2.1.2"

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 '.')-nolibcint" >> $GITHUB_ENV

- name: Print TOXENV
run: echo "TOXENV is set to '${{ env.TOXENV }}'."

- name: Unittests with tox
run: EXTRAS=pyscf tox -e ${{ env.TOXENV }}

- name: Upload coverage to Codecov
uses: codecov/codecov-action@v3
if: >
matrix.python-version == '3.11' &&
matrix.torch-version == '2.2.2' &&
matrix.os == 'ubuntu-latest'
with:
files: ./coverage.xml # optional
token: ${{ secrets.CODECOV_TOKEN }} # required
verbose: true # optional (default = false)
13 changes: 1 addition & 12 deletions .github/workflows/ubuntu-pytorch-1.yaml
Original file line number Diff line number Diff line change
Expand Up @@ -85,15 +85,4 @@ jobs:
run: echo "TOXENV is set to '${{ env.TOXENV }}'."

- name: Unittests with tox
run: tox -e ${{ env.TOXENV }}

- name: Upload coverage to Codecov
uses: codecov/codecov-action@v3
if: >
matrix.python-version == '3.11' &&
matrix.torch-version == '2.2.2' &&
matrix.os == 'ubuntu-latest'
with:
files: ./coverage.xml # optional
token: ${{ secrets.CODECOV_TOKEN }} # required
verbose: true # optional (default = false)
run: EXTRAS=pyscf tox -e ${{ env.TOXENV }}-libcint
4 changes: 2 additions & 2 deletions .github/workflows/ubuntu.yaml
Original file line number Diff line number Diff line change
Expand Up @@ -44,7 +44,7 @@ jobs:
os: [ubuntu-latest]
# python-version: ["3.8", "3.9", "3.10", "3.11", "3.12"]
python-version: ["3.8", "3.9", "3.10", "3.11"]
torch-version: ["2.0.1", "2.1.2", "2.2.2", "2.3.1"]
torch-version: ["2.0.1", "2.1.2", "2.2.2", "2.3.1", "2.4.1"]
exclude:
# Check latest versions here: https://download.pytorch.org/whl/torch/
#
Expand Down Expand Up @@ -86,7 +86,7 @@ jobs:
run: echo "TOXENV is set to '${{ env.TOXENV }}'."

- name: Unittests with tox
run: tox -e ${{ env.TOXENV }}
run: EXTRAS=pyscf tox -e ${{ env.TOXENV }}-libcint

- name: Upload coverage to Codecov
uses: codecov/codecov-action@v3
Expand Down
Loading

0 comments on commit b4e3edd

Please sign in to comment.