Added better Mac support

.github/workflows/test.macos.yml

@@ -0,0 +1,37 @@
+name: Test MacOS
+
+on:
+  push:
+    branches:
+      - '**'
+  pull_request:
+    branches: [ main ]
+
+jobs:
+
+  test:
+    name: Testing ${{matrix.os}} py-${{matrix.python-version}}
+    runs-on: ${{matrix.os}}
+
+    strategy:
+      matrix:
+        os: ['macos-latest']
+        python-version: ['3.11', '3.12']
+
+    steps:
+      - uses: actions/checkout@v2
+
+      - name: Install the latest version of uv
+        uses: astral-sh/setup-uv@v5
+
+      - run: which brew
+      - run: brew install gcc openblas lapack libomp
+      - run: ls /opt/homebrew/bin/
+      - run: which gfortran-14
+
+      - run: FC=gfortran-14 make env_uv python_version=${{ matrix.python-version }}
+
+      - run: make test
+      - run: make format
+      - run: FC=gfortran-14 make build
+      - run: make test-dist

.github/workflows/test.ubuntu.yml

@@ -0,0 +1,34 @@
+name: Test Ubuntu
+
+on:
+  push:
+    branches:
+      - '**'
+  pull_request:
+    branches: [ main ]
+
+jobs:
+
+  test:
+    name: Testing ${{matrix.os}} py-${{matrix.python-version}}
+    runs-on: ${{matrix.os}}
+
+    strategy:
+      matrix:
+        os: ['ubuntu-latest']
+        python-version: ['3.11', '3.12']
+
+    steps:
+      - uses: actions/checkout@v2
+
+      - name: Install the latest version of uv
+        uses: astral-sh/setup-uv@v5
+
+      - run: sudo apt-get install -y gcc libomp-dev libopenblas-dev
+
+      - run: make env_uv python_version=${{ matrix.python-version }}
+
+      - run: make test
+      - run: make format
+      - run: make build
+      - run: make test-dist

Makefile

@@ -1,5 +1,7 @@
-python=./env/bin/python
-mamba=mamba
+env=env
+python=./${env}/bin/python
+python_version=3.12
+conda=mamba
 pkg=qmllib
 pip=./env/bin/pip
 pytest=pytest
@@ -9,14 +11,25 @@ version_file=src/qmllib/version.py
 
 .PHONY: build
 
-all: env
+all: ${env}
 
 ## Setup
 
 env:
-	${mamba} env create -f ./environment_dev.yaml -p ./env --quiet
-	${python} -m pre_commit install
+	echo "TODO"
+
+env_uv:
+	which uv
+	uv venv ${env} --python ${python_version}
+	uv pip install -r requirements.txt --python ${python}
+	uv pip install -e . --python ${python}
+	make .git/hooks/pre-commit python=${python}
+
+env_conda:
+	which ${conda}
+	${conda} env create -f ./environment.yaml -p ./${env} --quiet
 	${python} -m pip install -e .
+	make .git/hooks/pre-commit python=${python}
 
 ./.git/hooks/pre-commit:
 	${python} -m pre_commit install

README.rst

@@ -28,14 +28,19 @@ and function naming.
 How to install
 ==============
 
-You need a fortran compiler and math library. Default is `gfortran` and `openblas`.
+You need a fortran compiler, OpenMP and a math library. Default is `gfortran` and `openblas`.
 
+.. code-block:: bash
+
+    sudo apt install gcc libomp-dev libopenblas-dev
+
+If you are on mac, you can install `gcc`, OpenML and BLAS/Lapack via `brew`
 
 .. code-block:: bash
 
-    sudo apt install libopenblas-dev gcc
+    brew install gcc libomp openblas lapack
 
-You can install it via PyPi
+You can then install via PyPi
 
 .. code-block:: bash
 

_compile.py

@@ -7,6 +7,8 @@
 
 import numpy as np
 
+DEFAULT_FC = "gfortran"
+
 f90_modules = {
     "representations/frepresentations": ["frepresentations.f90"],
     "representations/facsf": ["facsf.f90"],
@@ -38,41 +40,116 @@ def find_mkl():
 
 
 def find_env() -> dict[str, str]:
-    """Find compiler flags"""
+    """Find compiler flag"""
+
+    """
+    For anaconda-like envs
+        TODO Find MKL
+
+    For brew,
+
+        brew install llvm libomp
+        brew install openblas lapack
+
+        export LDFLAGS="-L/opt/homebrew/opt/lapack/lib"
+        export CPPFLAGS="-I/opt/homebrew/opt/lapack/include"
+        export LDFLAGS="-L/opt/homebrew/opt/libomp/lib"
+        export CPPFLAGS="-I/opt/homebrew/opt/libomp/include"
+
+    """
+
+    fc = os.environ.get("FC", DEFAULT_FC)
+
+    linker_mathlib_dirs = [
+        "/usr/lib/",  # Debian
+        "/lib/",  # Alpine
+        "/usr/local/lib/",  # FreeBSD
+        "/usr/lib64/",  # Redhat
+    ]
+
+    mathlib_path = None
+
+    for dir in linker_mathlib_dirs:
+
+        if not Path(dir).is_dir():
+            continue
+
+        mathlib_path = dir
+        break
 
-    # TODO Check if FCC is there, not not raise Error
+    if mathlib_path is None:
+        print("Unable to find mathlib path")
+
+    # TODO Check if FC is there, not not raise Error
     # TODO Check if lapack / blas is there, if not raise Error
+    # TODO Check if omp is installed
+
+    # TODO Find ifort flags, choose from FC
+    # TODO Find mkl lib
 
-    # TODO Find ifort flags, choose from FCC
-    # TODO Find math lib
-    # TODO Find os
+    # TODO Check if darwin, check for brew paths
 
-    COMPILER_FLAGS = [
+    # Default GNU flags
+    compiler_flags = [
         "-O3",
-        "-fopenmp",
         "-m64",
         "-march=native",
         "-fPIC",
         "-Wno-maybe-uninitialized",
         "-Wno-unused-function",
         "-Wno-cpp",
     ]
+    compiler_openmp = [
+        "-fopenmp",
+    ]
+    linker_flags = [
+        "-lpthread",
+        "-lm",
+        "-ldl",
+    ]
+    linker_openmp = [
+        "-lgomp",
+    ]
+    linker_math = [
+        "-lblas",
+        "-llapack",
+    ]
+
+    if mathlib_path is not None:
+        linker_math += [f"-L{mathlib_path}"]
+
+    if sys.platform == "darwin":
+
+        expected_omp_dir = Path("/opt/homebrew/opt/libomp/lib")
+
+        if expected_omp_dir.is_dir():
+            compiler_openmp = [
+                "-fopenmp",
+            ]
+            linker_openmp = [
+                f"-L{expected_omp_dir}",
+                "-lomp",
+            ]
 
-    extra_flags = ["-lgomp", "-lpthread", "-lm", "-ldl"]
-    math_flags = ["-L/usr/lib/", "-lblas", "-llapack"]
+        else:
+            print(f"Expected OpenMP dir not found: {expected_omp_dir}, compiling without OpenMP")
+            compiler_openmp = []
+            linker_openmp = []
 
-    fflags = [] + COMPILER_FLAGS
-    ldflags = [] + extra_flags + math_flags
-    fcc = "gfortran"
+    fflags = [] + compiler_flags + compiler_openmp
+    ldflags = [] + linker_flags + linker_math + linker_openmp
 
-    env = {"FFLAGS": " ".join(fflags), "LDFLAGS": " ".join(ldflags), "FCC": fcc}
+    env = {"FFLAGS": " ".join(fflags), "LDFLAGS": " ".join(ldflags), "FC": fc}
 
     return env
 
 
 def main():
     """Compile f90 in src/qmllib"""
 
+    print(
+        f"Using python {sys.version_info.major}.{sys.version_info.minor}.{sys.version_info.micro}"
+    )
     print(f"Using numpy {np.__version__}")
 
     # Find and set Fortran compiler, compiler flags and linker flags

environment.yaml

@@ -0,0 +1,9 @@
+name: qmllib_dev
+channels:
+  - conda-forge
+  - defaults
+dependencies:
+  - python==3.12
+  - pip
+  - pip:
+    - -r ./requirements.txt

requirements.txt

@@ -0,0 +1,17 @@
+# dev
+jupytext
+monkeytype
+numpy
+pandas
+pip
+pre-commit
+pytest
+pytest-cov
+scikit-learn
+scipy
+# build
+build
+meson
+ninja
+# publish
+twine