Separate installation and build scripts

python/README.md

@@ -1,22 +1,42 @@
 
 # Python API of the QMCkl library
 
+
 ## Requirements
 
+- `setuptools`
 - `numpy`
-- `SWIG` (>= 4.0)
+- `swig` (>= 4.0)
+
 
 ## Manual installation
 
-1. Install the QMCkl as usual
+1. Install the QMCkl library (see upstream instructions)
-2. Get the latest `qmckl.h` file 
+2. `./manual_install_pyqmckl.sh` which should do the following
-3. `python process.py` to generate `pyqmckl_include.i` list of SWIG patterns
+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
-4. `swig -python -py3 -o pyqmckl_wrap.c pyqmckl.i` to generate the SWIG wrapper code in C and `pyqmckl.py` module in Python. 
+
+The second step executes the following under the hood:
+
+1. `./build_pyqmckl.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
+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`)
+
+
+## Python-ic installation (recommended)
+
+1. Install the QMCkl library (see upstream instructions)
+2. `./pip_install_pyqmckl.sh`
+
+The last step runs `./build_pyqmckl.sh`, copies the result into the `pyqmckl/` directory and 
+then runs `pip install .` to install the `pyqmckl` Python package in your environment.
+
+
+## SWIG pre-processing
+
+Both aforementioned steps call `build_pyqmckl.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
+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. 
 **Note:** for this to work three files have to be present in the working directory: `pyqmckl.i`, `pyqmckl_include.i` and `numpy.i`.
-5. `<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
-6. `<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`)
-7. Put the produced `_pyqmckl.so` and `pyqmckl.py` files in the working directory and then run `import pyqmckl`
-
-## Python-ic installation
-
 

python/build_pyqmckl.sh

@@ -3,7 +3,7 @@
 set -e
 set -x
 
-cp ../include/qmckl.h .
+cp ../include/qmckl.h src/
 
 cd src/
 
@@ -26,18 +26,6 @@ for file in $SWIG_LIST; do
 done
 
 # run SWIG interface file to produce the Python wrappers
-swig -python -py3 -o pyqmckl_wrap.c pyqmckl.i 
+swig -python -py3 -builtin -threads -o pyqmckl_wrap.c pyqmckl.i 
-
-# compile the wrapper code
-cc -c -fPIC `pkg-config --cflags qmckl` -I/usr/include/python3.8 pyqmckl_wrap.c -o pyqmckl_wrap.o
-
-# link against the previously installed QMCkl library (as detected by pkg-config)
-cc -shared pyqmckl_wrap.o `pkg-config --libs qmckl` -o _pyqmckl.so
 
 cd ..
-
-# test
-cp src/_pyqmckl.so src/pyqmckl.py -- test/
-cd test 
-python test_api.py
-

python/manual_install_pyqmckl.sh

@@ -0,0 +1,23 @@
+#!/bin/bash
+
+set -x
+set -e
+
+./build_pyqmckl.sh
+
+cd src/
+
+# compile the wrapper code
+cc -c -fPIC `pkg-config --cflags qmckl` -I/usr/include/python3.8 pyqmckl_wrap.c -o pyqmckl_wrap.o
+
+# link against the previously installed QMCkl library (as detected by pkg-config)
+cc -shared pyqmckl_wrap.o `pkg-config --libs qmckl` -o _pyqmckl.so
+
+cd ..
+
+# test
+cp src/_pyqmckl.so src/pyqmckl.py test/
+
+cd test/ 
+python test_api.py
+cd ..

python/pip_install_pyqmckl.sh

@@ -0,0 +1,13 @@
+#!/bin/bash
+
+set -x
+set -e
+
+./build_pyqmckl.sh
+
+# copy swig-produced pyqmckl.py module into the pyqmckl/ folder
+cp src/pyqmckl.py pyqmckl/
+
+# install using pip
+pip install .
+