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Added better distro support (MacOS and FreeBSD) (#21)
* Added better support for MacOS Brew environment (finding lib paths) * Added better support for non-Debian distros (finding lib paths) * Added MacOS testing workflow * Switched to `uv` for environment setup and explicit installation of dependencies * Added better dependency documentation to readme
1 parent 364ae73 commit 51d56b8

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‎.github/workflows/test.macos.yml

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name: Test MacOS
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on:
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push:
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branches:
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- '**'
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pull_request:
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branches: [ main ]
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jobs:
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test:
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name: Testing ${{matrix.os}} py-${{matrix.python-version}}
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runs-on: ${{matrix.os}}
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strategy:
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matrix:
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os: ['macos-latest']
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python-version: ['3.11', '3.12']
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steps:
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- uses: actions/checkout@v2
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- name: Install the latest version of uv
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uses: astral-sh/setup-uv@v5
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- run: which brew
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- run: brew install gcc openblas lapack libomp
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- run: ls /opt/homebrew/bin/
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- run: which gfortran-14
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- run: FC=gfortran-14 make env_uv python_version=${{ matrix.python-version }}
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- run: make test
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- run: make format
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- run: FC=gfortran-14 make build
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- run: make test-dist

‎.github/workflows/test.ubuntu.yml

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name: Test Ubuntu
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on:
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push:
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branches:
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- '**'
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pull_request:
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branches: [ main ]
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jobs:
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test:
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name: Testing ${{matrix.os}} py-${{matrix.python-version}}
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runs-on: ${{matrix.os}}
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strategy:
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matrix:
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os: ['ubuntu-latest']
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python-version: ['3.11', '3.12']
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steps:
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- uses: actions/checkout@v2
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- name: Install the latest version of uv
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uses: astral-sh/setup-uv@v5
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- run: sudo apt-get install -y gcc libomp-dev libopenblas-dev
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- run: make env_uv python_version=${{ matrix.python-version }}
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- run: make test
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- run: make format
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- run: make build
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- run: make test-dist

‎.github/workflows/test.yml

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This file was deleted.

‎Makefile

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python=./env/bin/python
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mamba=mamba
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env=env
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python=./${env}/bin/python
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python_version=3.12
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conda=mamba
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pkg=qmllib
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pip=./env/bin/pip
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pytest=pytest
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.PHONY: build
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all: env
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all: ${env}
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## Setup
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env:
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${mamba} env create -f ./environment_dev.yaml -p ./env --quiet
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${python} -m pre_commit install
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echo "TODO"
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env_uv:
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which uv
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uv venv ${env} --python ${python_version}
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uv pip install -r requirements.txt --python ${python}
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uv pip install -e . --python ${python}
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make .git/hooks/pre-commit python=${python}
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env_conda:
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which ${conda}
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${conda} env create -f ./environment.yaml -p ./${env} --quiet
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${python} -m pip install -e .
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make .git/hooks/pre-commit python=${python}
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./.git/hooks/pre-commit:
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${python} -m pre_commit install

‎README.rst

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How to install
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==============
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You need a fortran compiler and math library. Default is `gfortran` and `openblas`.
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You need a fortran compiler, OpenMP and a math library. Default is `gfortran` and `openblas`.
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.. code-block:: bash
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sudo apt install gcc libomp-dev libopenblas-dev
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If you are on mac, you can install `gcc`, OpenML and BLAS/Lapack via `brew`
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.. code-block:: bash
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sudo apt install libopenblas-dev gcc
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brew install gcc libomp openblas lapack
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You can install it via PyPi
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You can then install via PyPi
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.. code-block:: bash
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‎_compile.py

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import numpy as np
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DEFAULT_FC = "gfortran"
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f90_modules = {
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"representations/frepresentations": ["frepresentations.f90"],
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"representations/facsf": ["facsf.f90"],
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def find_env() -> dict[str, str]:
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"""Find compiler flags"""
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"""Find compiler flag"""
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"""
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For anaconda-like envs
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TODO Find MKL
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For brew,
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brew install llvm libomp
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brew install openblas lapack
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export LDFLAGS="-L/opt/homebrew/opt/lapack/lib"
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export CPPFLAGS="-I/opt/homebrew/opt/lapack/include"
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export LDFLAGS="-L/opt/homebrew/opt/libomp/lib"
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export CPPFLAGS="-I/opt/homebrew/opt/libomp/include"
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"""
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fc = os.environ.get("FC", DEFAULT_FC)
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linker_mathlib_dirs = [
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"/usr/lib/", # Debian
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"/lib/", # Alpine
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"/usr/local/lib/", # FreeBSD
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"/usr/lib64/", # Redhat
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]
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mathlib_path = None
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for dir in linker_mathlib_dirs:
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if not Path(dir).is_dir():
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continue
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mathlib_path = dir
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break
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# TODO Check if FCC is there, not not raise Error
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if mathlib_path is None:
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print("Unable to find mathlib path")
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# TODO Check if FC is there, not not raise Error
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# TODO Check if lapack / blas is there, if not raise Error
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# TODO Check if omp is installed
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# TODO Find ifort flags, choose from FC
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# TODO Find mkl lib
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# TODO Find ifort flags, choose from FCC
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# TODO Find math lib
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# TODO Find os
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# TODO Check if darwin, check for brew paths
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COMPILER_FLAGS = [
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# Default GNU flags
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compiler_flags = [
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"-O3",
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"-fopenmp",
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"-m64",
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"-march=native",
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"-fPIC",
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"-Wno-maybe-uninitialized",
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"-Wno-unused-function",
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"-Wno-cpp",
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]
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compiler_openmp = [
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"-fopenmp",
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]
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linker_flags = [
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"-lpthread",
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"-lm",
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"-ldl",
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]
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linker_openmp = [
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"-lgomp",
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]
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linker_math = [
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"-lblas",
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"-llapack",
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]
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if mathlib_path is not None:
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linker_math += [f"-L{mathlib_path}"]
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if sys.platform == "darwin":
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expected_omp_dir = Path("/opt/homebrew/opt/libomp/lib")
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if expected_omp_dir.is_dir():
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compiler_openmp = [
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"-fopenmp",
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]
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linker_openmp = [
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f"-L{expected_omp_dir}",
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"-lomp",
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]
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extra_flags = ["-lgomp", "-lpthread", "-lm", "-ldl"]
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math_flags = ["-L/usr/lib/", "-lblas", "-llapack"]
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else:
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print(f"Expected OpenMP dir not found: {expected_omp_dir}, compiling without OpenMP")
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compiler_openmp = []
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linker_openmp = []
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fflags = [] + COMPILER_FLAGS
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ldflags = [] + extra_flags + math_flags
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fcc = "gfortran"
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fflags = [] + compiler_flags + compiler_openmp
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ldflags = [] + linker_flags + linker_math + linker_openmp
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env = {"FFLAGS": " ".join(fflags), "LDFLAGS": " ".join(ldflags), "FCC": fcc}
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env = {"FFLAGS": " ".join(fflags), "LDFLAGS": " ".join(ldflags), "FC": fc}
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return env
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def main():
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"""Compile f90 in src/qmllib"""
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print(
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f"Using python {sys.version_info.major}.{sys.version_info.minor}.{sys.version_info.micro}"
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)
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print(f"Using numpy {np.__version__}")
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# Find and set Fortran compiler, compiler flags and linker flags

‎environment.yaml

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name: qmllib_dev
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channels:
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- conda-forge
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- defaults
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dependencies:
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- python==3.12
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- pip
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- pip:
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- -r ./requirements.txt

‎environment_dev.yaml

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‎requirements.txt

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# dev
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jupytext
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monkeytype
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numpy
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pandas
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pip
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pre-commit
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pytest
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pytest-cov
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scikit-learn
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scipy
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# build
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build
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meson
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ninja
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# publish
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twine

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