TREX/qmckl
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q-posev 3b7b96d451 Read the version string from the _version.py file
2022-05-03 15:07:38 +02:00
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pyqmckl Read the version string from the _version.py file 2022-05-03 15:07:38 +02:00
src Reorganize 2022-05-03 13:34:38 +02:00
test Ported bench_mos code to Python 2022-05-02 17:52:11 +02:00
build_pyqmckl.sh Reorganize 2022-05-03 13:34:38 +02:00
pyproject.toml Local pip install works 2022-05-03 13:44:44 +02:00
README.md First working prototype (manual installation) 2022-05-02 16:14:18 +02:00
requirements.txt Local pip install works 2022-05-03 13:44:44 +02:00
setup.py Read the version string from the _version.py file 2022-05-03 15:07:38 +02:00

README.md

Python API of the QMCkl library

Requirements

  • numpy
  • SWIG (>= 4.0)

Manual installation

  1. Install the QMCkl as usual
  2. Get the latest qmckl.h file
  3. python process.py to generate pyqmckl_include.i list of SWIG patterns
  4. swig -python -py3 -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