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43 lines
1.7 KiB
Markdown
43 lines
1.7 KiB
Markdown
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# Python API of the QMCkl library
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## Requirements
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- `setuptools`
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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 library (see upstream instructions)
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2. `./manual_install_pyqmckl.sh` which should do the following
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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
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The second step executes the following under the hood:
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1. `./build_pyqmckl.sh`
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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
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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`)
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## Python-ic installation (recommended)
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1. Install the QMCkl library (see upstream instructions)
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2. `./pip_install_pyqmckl.sh`
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The last step runs `./build_pyqmckl.sh`, copies the result into the `pyqmckl/` directory and
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then runs `pip install .` to install the `pyqmckl` Python package in your environment.
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## SWIG pre-processing
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Both aforementioned steps call `build_pyqmckl.sh` script which does the following pre-processing for SWIG
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1. Copy the latest `qmckl.h` file fron `include/` into the `src/` directory
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2. `python process_header.py` to generate `pyqmckl_include.i` list of SWIG patterns
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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.
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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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