init

.gitignore

@@ -2,14 +2,14 @@
 ./env
 *.sqlite3
 
-
 # Byte-compiled / optimized / DLL files
 __pycache__/
 *.py[cod]
 *$py.class
 
 # C extensions
 *.so
+*.o
 
 # Distribution / packaging
 .Python

environment_dev.yaml

@@ -4,6 +4,7 @@ channels:
   - defaults
 dependencies:
   - jupytext
+  - mkl
   - monkeytype
   - numpy
   - openbabel

pyproject.toml

@@ -1,5 +1,5 @@
 [build-system]
-requires = ["setuptools", "setuptools-scm"]
+requires = ["setuptools", "setuptools-scm", "numpy"]
 build-backend = "setuptools.build_meta"
 
 [project]

src/qmllib/kernels/fkernels.f90

@@ -3,6 +3,7 @@ module searchtools
 
    implicit none
 
+
 contains
 
    function searchsorted(all_values, sorted) result(cdf_idx)

src/qmllib/math/Makefile

@@ -0,0 +1,34 @@
+
+# https://www.matecdev.com/posts/fortran-in-python.html
+# https://www.matecdev.com/posts/fortran-legacy-code.html
+
+MKLROOT=$(CONDA_PREFIX)
+
+# LD_LIBRARY_PATH=${MKL_ROOT}/lib:${LD_LIBRARY_PATH}
+
+all:
+	# f2py -c -m fsolvers --opt='-lblas -llapack' ./fsolvers.f90
+	f2py -c -m fsolvers -lblas -llapack ./fsolvers.f90
+	# f2py -c -m fsolvers ./fsolvers.f90 \
+	# 	--f90flags='-I${MKLROOT}/include' \
+	# 	-lgomp -lpthread -lm -ldl -L${MKLROOT}/lib -lmkl_rt
+
+
+
+# ${F2PY} -c kitchen/fkitchen.f90 -m fkitchen 
+# --opt='-O3 -fopenmp -m64 -march=native' 
+# --f90flags='-I${MKLROOT}/include'
+# -lgomp -lpthread -lm -ldl -L${MKLROOT}/lib/intel64 -lmkl_rt
+
+test:
+	f2py -c ./fsolvers.f90 -m fsolvers extra_link_args="-lblas -llapack"
+	python -m numpy.f2py ./fsolvers.f90 -m fsolvers  --dep lapack
+	-fopenmp -m64 -march=native -fPIC \
+	-Wno-maybe-uninitialized -Wno-unused-function -Wno-cpp \
+	-lgomp\
+	-lblas -llapack
+
+
+clean:
+	rm *.so
+	rm -rf ./__pycache__/