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python: | ||
- 3.8 | ||
- 3.9 | ||
- 3.10 | ||
- 3.11 | ||
- 3.12 |
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name: Build Package | ||
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concurrency: | ||
group: ${{ github.workflow }}-${{ github.ref }} | ||
cancel-in-progress: true | ||
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on: | ||
pull_request: | ||
workflow_dispatch: | ||
push: | ||
branches: | ||
- stable | ||
jobs: | ||
build: | ||
strategy: | ||
fail-fast: false | ||
matrix: | ||
os: [ubuntu-latest, macos-13, macos-latest, windows-latest] | ||
runs-on: ${{ matrix.os }} | ||
defaults: | ||
run: | ||
shell: bash -l {0} | ||
steps: | ||
- uses: actions/checkout@v4 | ||
- name: Setup Conda | ||
uses: conda-incubator/setup-miniconda@v3 | ||
with: | ||
auto-update-conda: false | ||
conda-solver: libmamba | ||
auto-activate-base: true | ||
activate-environment: "" | ||
- name: Install Build Tools | ||
run: conda install python anaconda-client conda-build | ||
- name: Configure Auto-Upload | ||
if: github.ref == 'refs/heads/stable' | ||
run: | | ||
conda config --set anaconda_upload yes | ||
- name: Build Binary | ||
run: | | ||
# set a default value to the conda_token if needed (like from forks) | ||
: "${CONDA_TOKEN:=${{ secrets.ANACONDA_TOKEN }}}" | ||
: "${CONDA_TOKEN:=default_value}" | ||
echo "CONDA_TOKEN=$CONDA_TOKEN" >> $GITHUB_ENV | ||
conda config --add channels conda-forge | ||
conda config --add channels rmg | ||
conda build --token $CONDA_TOKEN --user rmg . | ||
result: | ||
if: ${{ always() }} | ||
runs-on: ubuntu-latest | ||
name: Final Results | ||
needs: [build] | ||
steps: | ||
- run: exit 1 | ||
# see https://github.com/orgs/community/discussions/26822?sort=new#discussioncomment-8285141 | ||
if: ${{ contains(needs.*.result, 'failure') || contains(needs.*.result, 'cancelled') || contains(needs.*.result, 'skipped') }} |
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MIT License | ||
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Copyright (c) 2011 by Joshua W. Allen (joshua.w.allen@gmail.com). | ||
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Permission is hereby granted, free of charge, to any person obtaining a copy | ||
of this software and associated documentation files (the "Software"), to deal | ||
in the Software without restriction, including without limitation the rights | ||
to use, copy, modify, merge, publish, distribute, sublicense, and/or sell | ||
copies of the Software, and to permit persons to whom the Software is | ||
furnished to do so, subject to the following conditions: | ||
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The above copyright notice and this permission notice shall be included in all | ||
copies or substantial portions of the Software. | ||
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THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR | ||
IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, | ||
FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE | ||
AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER | ||
LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, | ||
OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE | ||
SOFTWARE. |
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# PyDQED | ||
## Python wrapper for the DQED constrained nonlinear optimization code | ||
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> [!WARNING] | ||
> PyDQED is currently abandonware. The ReactionMechanismGenerator organization no longer has developers capable of maintaining it. | ||
The usage documentation is still relevant but no new updates will be released and we are unable to fix any bugs. | ||
We will continue to release conda packages for PyDQED as long as possible. | ||
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To build PyDQED, clone this repository, install the dependencies (find them with `conda search -c rmg PyDQED`), upgrade whichever are causing problems, then navigate to the `.conda` directory and run `conda build .`. | ||
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What follows is the original content of the README, slighly updated to removed erroneous instructions and dead links. | ||
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# Introduction | ||
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PyDQED provides a means for Python code to utilize DQED, a bounded, constrained nonlinear optimization code. | ||
DQED is [publicly available](http://www.netlib.org/opt/dqed.f) and is distributed with PyDQED. | ||
PyDQED provides a Python extension type for DQED, which in turn provides a Pythonic means of setting the solver options, providing residual and jacobian functions, and running the solver. | ||
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The code for DQED has been provided with the PyDQED package. The license for DQED is different than that of the PyDQED wrapper code. **You are responsible for knowing and abiding by all licenses associated with DQED as well as with PyDQED.** | ||
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# Installation | ||
## Anaconda Binary (Recommended) | ||
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Install from the `rmg` conda channel: | ||
``` | ||
conda install -c rmg pydqed | ||
``` | ||
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## Build Locally | ||
### Dependencies | ||
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We build PyDQED using GitHub actions to support multiple versions of Python and platforms. | ||
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To build locally, you need the following dependencies (which will automatically be installed with conda when not building locally): | ||
- python | ||
- numpy | ||
- Cython | ||
- gfortran | ||
- gcc | ||
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### Building | ||
A Makefile has been provided that can be used to compile DQED and the PyDQED wrapper code. To use, invoke the following command from the base package directory: | ||
``` | ||
make | ||
``` | ||
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This command will build PyDQED in-place, rather than installing it to your Python package directory. | ||
If you wish to formally install PyDQED, run the following command from the base package directory after the `make` command (you may need root privileges for this): | ||
``` | ||
python setup.py install | ||
``` |
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