Out of source build of python

Makefile.am

@@ -172,26 +172,39 @@ cppcheck.out: $(qmckl_h)
 
 setup_py          =  $(srcdir)/python/setup.py
 process_header_py =  $(srcdir)/python/src/process_header.py
-qmckl_py          =  $(srcdir)/python/qmckl.py
 test_py           =  $(srcdir)/python/test/test_api.py
-qmckl_wrap_c      =  $(srcdir)/python/src/qmckl_wrap.c
+qmckl_i           =  $(srcdir)/python/src/qmckl.i
-pyqmckl_i         =  $(srcdir)/python/src/pyqmckl.i 
-pyqmckl_include_i =  $(srcdir)/python/src/pyqmckl_include.i 
 numpy_i           =  $(srcdir)/python/src/numpy.i
+qmckl_wrap_c    =  python/src/qmckl_wrap.c
+qmckl_include_i =  python/src/qmckl_include.i
+qmckl_py        =  python/qmckl/qmckl.py
+
+$(qmckl_include_i):  $(qmckl_h) $(process_header_py)
+	$(MKDIR_P) python/src
+	python $(process_header_py) $(qmckl_h)
+	mv qmckl_include.i $(qmckl_include_i)
 
 
-python-install: $(qmckl_h) $(pyqmckl_i) $(process_header_py) $(setup_py)
+$(qmckl_py): $(qmckl_i) $(qmckl_include_i)
-	cp $(qmckl_h) $(srcdir)/python/src/
+	swig -Iinclude -Ipython/src -python -py3 -builtin -o $(qmckl_wrap_c) $(qmckl_i)
-	cd $(srcdir)/python/ && \
+
-		./pip_install_pyqmckl.sh
+$(qmckl_wrap_c): $(qmckl_py)
+
+python-install: $(qmckl_h) $(qmckl_i) $(setup_py) $(qmckl_py) $(qmckl_wrap_c)
+	$(MKDIR_P) python/src
+	cd python ; \
+	[[ ! -f  pyproject.toml ]] && \
+	    cp $(abs_srcdir)/python/{pyproject.toml,requirements.txt,README.md,setup.py} . ; \
+	cp src/qmckl.py . ; \
+	pip install .
 
 python-test: $(test_py)
-	cd $(srcdir)/python/test/ && \
+	cd $(abs_srcdir)/python/test/ && \
 		python test_api.py
 
 CLEANFILES += $(qmckl_wrap_c) \
-	      $(qmckl_py) \
+	      $(qmckl_include_i) \
-	      $(pyqmckl_include_i) 
+	      $(qmckl_py)
 
 .PHONY: cppcheck python-test python-install
 

python/README.md

@@ -12,31 +12,31 @@
 ## Manual installation
 
 1. Install the QMCkl library (see upstream instructions)
-2. `./manual_install_pyqmckl.sh` which should do the following
+2. `./manual_install_qmckl.sh` which should do the following
-3. Copy the produced `_pyqmckl.so` and `pyqmckl.py` files into your working directory and do not forget to `import pyqmckl` in your Python scripts
+3. Copy the produced `_qmckl.so` and `qmckl.py` files into your working directory and do not forget to `import qmckl` in your Python scripts
 
 The second step executes the following under the hood:
 
-1. `./build_pyqmckl.sh`
+1. `./build_qmckl.sh`
-2. `<c-compiler> -I/usr/include/python3.8 -c -fPIC pyqmckl_wrap.c` to compile the wrapper code into an object file using the `<c-compiler>` (replace with your C compiler, e.g. `gcc`) on your machine
+2. `<c-compiler> -I/usr/include/python3.8 -c -fPIC qmckl_wrap.c` to compile the wrapper code into an object file using the `<c-compiler>` (replace with your C compiler, e.g. `gcc`) on your machine
-3. `<c-compiler> -shared pyqmckl_wrap.o -lqmckl -o _pyqmckl.so` to produce the final C extension (this requires the `qmckl` library to be installed and present in the linking paths together with all its dependencies like `trexio`)
+3. `<c-compiler> -shared qmckl_wrap.o -lqmckl -o _qmckl.so` to produce the final C extension (this requires the `qmckl` library to be installed and present in the linking paths together with all its dependencies like `trexio`)
 
 
 ## Python-ic installation (recommended)
 
 1. Install the QMCkl library (see upstream instructions)
-2. `./pip_install_pyqmckl.sh`
+2. `./pip_install_qmckl.sh`
 
-The last step runs `./build_pyqmckl.sh`, copies the result into the `pyqmckl/` directory and 
+The last step runs `./build_qmckl.sh`, copies the result into the `qmckl/` directory and 
-then runs `pip install .` to install the `pyqmckl` Python package in your environment.
+then runs `pip install .` to install the `qmckl` Python package in your environment.
 
 
 ## SWIG pre-processing
 
-Both aforementioned steps call `build_pyqmckl.sh` script which does the following pre-processing for SWIG
+Both aforementioned steps call `build_qmckl.sh` script which does the following pre-processing for SWIG
 
 1. Copy the latest `qmckl.h` file fron `include/` into the `src/` directory
-2. `python process_header.py` to generate `pyqmckl_include.i` list of SWIG patterns
+2. `python process_header.py` to generate `qmckl_include.i` list of SWIG patterns
-3. `swig -python -py3 -builtin -threads -o pyqmckl_wrap.c pyqmckl.i` to generate the SWIG wrapper code in C and `pyqmckl.py` module in Python. 
+3. `swig -python -py3 -builtin -threads -o qmckl_wrap.c qmckl.i` to generate the SWIG wrapper code in C and `qmckl.py` module in Python. 
-**Note:** for this to work three files have to be present in the working directory: `pyqmckl.i`, `pyqmckl_include.i` and `numpy.i`.
+**Note:** for this to work three files have to be present in the working directory: `qmckl.i`, `qmckl_include.i` and `numpy.i`.
 

python/build_pyqmckl.sh

@@ -1,33 +0,0 @@
-#!/bin/bash
-
-set -e
-set -x
-
-#cp ../include/qmckl.h src/
-
-cd src/
-
-# check if qmckl header exists
-if [[ ! -f 'qmckl.h' ]]; then
-  echo "qmckl.h NOT FOUND in the src/ directory"
-  exit 1
-fi
-
-# process the qmckl header file to get patterns for SWIG
-python process_header.py
-
-# check if SWIG files exist
-SWIG_LIST='pyqmckl.i pyqmckl_include.i numpy.i'
-for file in $SWIG_LIST; do
-  if [[ ! -f $file ]]; then
-    echo "$file NOT FOUND in the src/ directory"
-    exit 1
-  fi
-done
-
-# run SWIG interface file to produce the Python wrappers
-# `-threads` to release GIL before the call to C functions (for multi-threading)
-# `-builtin` to activate Python-ic built-in types
-swig -python -py3 -builtin -o qmckl_wrap.c pyqmckl.i 
-
-cd ..

python/manual_install_qmckl.sh

@@ -4,7 +4,7 @@ set -x
 set -e
 
 # swig pre-processing
-./build_pyqmckl.sh
+./build_qmckl.sh
 
 cd src/
 
@@ -12,7 +12,7 @@ cd src/
 cc -c -fPIC `pkg-config --cflags qmckl` -I/usr/include/python3.8 qmckl_wrap.c -o qmckl_wrap.o
 
 # link against the previously installed QMCkl library (as detected by pkg-config)
-cc -shared pyqmckl_wrap.o `pkg-config --libs qmckl` -o _qmckl.so
+cc -shared qmckl_wrap.o `pkg-config --libs qmckl` -o _qmckl.so
 
 cd ..
 

python/pip_install_pyqmckl.sh

@@ -1,14 +0,0 @@
-#!/bin/bash
-
-set -x
-set -e
-
-./build_pyqmckl.sh
-
-# copy swig-produced pyqmckl.py module into the pyqmckl/ folder
-#cp src/qmckl.py qmckl/
-cp src/qmckl.py ./
-
-# install using pip
-pip install .
-

python/setup.py

@@ -14,8 +14,8 @@ with open("README.md", "r") as fh:
 # Define the name of the Python package
 MODULE_NAME = "qmckl"
 
-# Define pyqmckl extension module based on SWIG interface file (requires qmckl.h)
+# Define qmckl extension module based on SWIG interface file (requires qmckl.h)
-pyqmckl_module =  Extension(name               = "._" + MODULE_NAME,
+qmckl_module =  Extension(name               = "._" + MODULE_NAME,
                             sources            = [ join("src", MODULE_NAME + "_wrap.c") ],
                             #include_dirs       = [numpy_includedir],
                             #library_dirs       = [],
@@ -34,7 +34,7 @@ setup(name             = MODULE_NAME,
       description      = """Python API of the QMCkl library""",
       long_description = long_description,
       long_description_content_type = "text/markdown",
-      ext_modules      = [pyqmckl_module],
+      ext_modules      = [qmckl_module],
       py_modules       = [MODULE_NAME],
       url              = "https://github.com/TREX-CoE/qmckl",
       license          = "BSD",

python/src/process_header.py

@@ -1,6 +1,9 @@
+#!/usr/bin/env python3
 
 import os
+import sys
 
+qmckl_h = sys.argv[1]
 
 collect = False
 process = False
@@ -13,7 +16,7 @@ numbers = {}
 qmckl_public_api = []
 qmckl_errors = []
 
-with open("qmckl.h", 'r') as f_in:
+with open(qmckl_h, 'r') as f_in:
     for line in f_in:
 
         # get the errors but without the type cast because SWIG does not recognize it
@@ -145,7 +148,7 @@ processed = list(arrays.keys()) + list(numbers.keys())
 #    print(v)
 
 
-with open("pyqmckl_include.i", 'w') as f_out:
+with open("qmckl_include.i", 'w') as f_out:
 
     # write the list of errors as constants without the type cast
     for e in qmckl_errors: