mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-11-19 12:32:40 +01:00
Out of source build of python
This commit is contained in:
parent
c531feeb54
commit
7651d19f22
37
Makefile.am
37
Makefile.am
@ -65,7 +65,7 @@ AM_CPPFLAGS += -DQMCKL_TEST_DIR=\"$(QMCKL_TEST_DIR)\"
|
||||
|
||||
lib_LTLIBRARIES = src/libqmckl.la
|
||||
src_libqmckl_la_SOURCES = $(qmckl_h) $(src_qmckl_f) $(C_FILES) $(F_FILES) $(H_PRIVATE_FUNC_FILES) $(H_PRIVATE_TYPE_FILES)
|
||||
src_libqmckl_la_LDFLAGS = $(LDFLAGS)
|
||||
src_libqmckl_la_LDFLAGS = $(LDFLAGS)
|
||||
|
||||
CLEANFILES+=$(test_qmckl_fo) $(src_qmckl_fo) $(test_qmckl_o) $(src_qmckl_o) $(FH_TYPE_FILES) $(FH_FUNC_FILES)
|
||||
|
||||
@ -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
|
||||
pyqmckl_i = $(srcdir)/python/src/pyqmckl.i
|
||||
pyqmckl_include_i = $(srcdir)/python/src/pyqmckl_include.i
|
||||
qmckl_i = $(srcdir)/python/src/qmckl.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)
|
||||
cp $(qmckl_h) $(srcdir)/python/src/
|
||||
cd $(srcdir)/python/ && \
|
||||
./pip_install_pyqmckl.sh
|
||||
$(qmckl_py): $(qmckl_i) $(qmckl_include_i)
|
||||
swig -Iinclude -Ipython/src -python -py3 -builtin -o $(qmckl_wrap_c) $(qmckl_i)
|
||||
|
||||
$(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) \
|
||||
$(pyqmckl_include_i)
|
||||
$(qmckl_include_i) \
|
||||
$(qmckl_py)
|
||||
|
||||
.PHONY: cppcheck python-test python-install
|
||||
|
||||
|
||||
@ -12,31 +12,31 @@
|
||||
## Manual installation
|
||||
|
||||
1. Install the QMCkl library (see upstream instructions)
|
||||
2. `./manual_install_pyqmckl.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
|
||||
2. `./manual_install_qmckl.sh` which should do the following
|
||||
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`
|
||||
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`)
|
||||
1. `./build_qmckl.sh`
|
||||
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 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
|
||||
then runs `pip install .` to install the `pyqmckl` Python package in your environment.
|
||||
The last step runs `./build_qmckl.sh`, copies the result into the `qmckl/` directory and
|
||||
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
|
||||
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`.
|
||||
2. `python process_header.py` to generate `qmckl_include.i` list of SWIG patterns
|
||||
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: `qmckl.i`, `qmckl_include.i` and `numpy.i`.
|
||||
|
||||
|
||||
@ -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 ..
|
||||
@ -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 ..
|
||||
|
||||
@ -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 .
|
||||
|
||||
@ -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)
|
||||
pyqmckl_module = Extension(name = "._" + MODULE_NAME,
|
||||
# Define qmckl extension module based on SWIG interface file (requires qmckl.h)
|
||||
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",
|
||||
|
||||
@ -1,6 +1,9 @@
|
||||
#!/usr/bin/env python3
|
||||
|
||||
import os
|
||||
import sys
|
||||
|
||||
qmckl_h = sys.argv[1]
|
||||
|
||||
collect = False
|
||||
process = False
|
||||
@ -13,9 +16,9 @@ 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
|
||||
if '#define' in line and 'qmckl_exit_code' in line:
|
||||
qmckl_errors.append(line.strip().replace('(qmckl_exit_code)',''))
|
||||
@ -62,11 +65,11 @@ with open("qmckl.h", 'r') as f_in:
|
||||
# print(pattern)
|
||||
continue
|
||||
|
||||
# if size_max is not provided then the function should deal with numbers or string
|
||||
# if size_max is not provided then the function should deal with numbers or string
|
||||
#elif 'num' in line and 'get' in func_name:
|
||||
elif ';' in line and 'get' in func_name:
|
||||
# special case
|
||||
if 'size_max' in line:
|
||||
# special case
|
||||
if 'size_max' in line:
|
||||
continue
|
||||
|
||||
#print(line)
|
||||
@ -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:
|
||||
@ -154,7 +157,7 @@ with open("pyqmckl_include.i", 'w') as f_out:
|
||||
|
||||
swig_type = ''
|
||||
for v in numbers.values():
|
||||
|
||||
|
||||
if 'int' in v['datatype']:
|
||||
swig_type = 'int'
|
||||
elif 'float' in v['datatype'] or 'double' in v['datatype']:
|
||||
|
||||
Loading…
Reference in New Issue
Block a user