Added readme notes, Changed dependencies (#15)

* Bugfix: Fix check of src change

* Added install notes, Updated dependencies to numpy2.0

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}

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

_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

environment_dev.yaml

@@ -8,10 +8,9 @@ dependencies:
   - pip:
     - jupytext
     - monkeytype
-    - numpy<2.0.0
+    - numpy
     - pandas
     - pandas
-    - pip
     - pre-commit
     - pyarrow
     - pytest

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"

src/qmllib/version.py

@@ -1 +1 @@
-__version__ = "1.0.4"
+__version__ = "1.0.4"  #