diff --git a/Makefile b/Makefile index 05e30f46..4b9c4cdb 100644 --- a/Makefile +++ b/Makefile @@ -16,7 +16,7 @@ all: env env: ${mamba} env create -f ./environment_dev.yaml -p ./env --quiet ${python} -m pre_commit install - ${python} -m pip install -e . + # ${python} -m pip install -e . ./.git/hooks/pre-commit: ${python} -m pre_commit install @@ -88,7 +88,7 @@ gh-release: --generate-notes gh-has-src-changed: - git diff HEAD src | grep -q "+" + git diff HEAD^ HEAD src | grep -q "+" gh-cancel: gh run cancel $${GH_RUN_ID} diff --git a/README.rst b/README.rst index 5dd5bd81..a02fe798 100644 --- a/README.rst +++ b/README.rst @@ -34,8 +34,13 @@ You need a fortran compiler and math library. Default is `gfortran` and `openbla sudo apt install libopenblas-dev gcc +You can install it via PyPi -A proper pip-package is on the way, for now +.. code-block:: bash + + pip install qmllib + +or directly from github .. code-block:: bash @@ -51,11 +56,11 @@ or if you want a specific feature branch How to contribute ================= -Know a issue and want to get started developing? +Know a issue and want to get started developing? Fork it, clone it, make it , test it. .. code-block:: bash - git clone repo.url qmllib.git + git clone your_repo qmllib.git cd qmllib.git make # setup env make compile # compile diff --git a/_compile.py b/_compile.py index b2b4f92e..ee112da6 100644 --- a/_compile.py +++ b/_compile.py @@ -40,6 +40,9 @@ def find_mkl(): def find_env() -> dict[str, str]: """Find compiler flags""" + # TODO Check if FCC is there, not not raise Error + # TODO Check if lapack / blas is there, if not raise Error + # TODO Find ifort flags, choose from FCC # TODO Find math lib # TODO Find os diff --git a/environment_dev.yaml b/environment_dev.yaml index 26f71544..0ea84576 100644 --- a/environment_dev.yaml +++ b/environment_dev.yaml @@ -8,10 +8,9 @@ dependencies: - pip: - jupytext - monkeytype - - numpy<2.0.0 + - numpy - pandas - pandas - - pip - pre-commit - pyarrow - pytest diff --git a/pyproject.toml b/pyproject.toml index 1f8f3dbf..1908c489 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,12 +1,12 @@ [build-system] -requires = ["setuptools", "numpy<2.0.0", "meson", "ninja"] +requires = ["setuptools", "numpy", "meson", "ninja"] build-backend = "setuptools.build_meta" [project] name = "qmllib" dynamic = ["version"] authors = [] -requires-python = ">=3.8" +requires-python = ">=3.9" readme="README.rst" description="Python/Fortran toolkit for representation of molecules and solids for machine learning of properties of molecules and solids." classifiers = [ @@ -19,7 +19,7 @@ classifiers = [ "Topic :: Scientific/Engineering :: Chemistry", ] keywords = ["qml", "quantum chemistry", "machine learning"] -dependencies=["numpy<2.0.0", "scipy"] +dependencies=["numpy", "scipy"] [project.urls] Homepage = "https://qmlcode.org" diff --git a/src/qmllib/version.py b/src/qmllib/version.py index 92192eed..491fb2a5 100644 --- a/src/qmllib/version.py +++ b/src/qmllib/version.py @@ -1 +1 @@ -__version__ = "1.0.4" +__version__ = "1.0.4" #