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23 lines
1.1 KiB
Markdown
23 lines
1.1 KiB
Markdown
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# Python API of the QMCkl library
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## Requirements
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- `numpy`
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- `SWIG` (>= 4.0)
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## Manual installation
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1. Install the QMCkl as usual
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2. Get the latest `qmckl.h` file
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3. `python process.py` to generate `pyqmckl_include.i` list of SWIG patterns
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4. `swig -python -py3 -o pyqmckl_wrap.c pyqmckl.i` to generate the SWIG wrapper code in C and `pyqmckl.py` module in Python.
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**Note:** for this to work three files have to be present in the working directory: `pyqmckl.i`, `pyqmckl_include.i` and `numpy.i`.
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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
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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`)
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7. Put the produced `_pyqmckl.so` and `pyqmckl.py` files in the working directory and then run `import pyqmckl`
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## Python-ic installation
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