| Name | ndfes JSON |
| Version |
3.5.1
JSON |
| download |
| home_page | None |
| Summary | Companion library to the ndfes C++ program for analyzing umbrella sampling |
| upload_time | 2025-07-16 19:28:14 |
| maintainer | None |
| docs_url | None |
| author | None |
| requires_python | >=3.7 |
| license | None |
| keywords |
ndfes
|
| VCS |
|
| bugtrack_url |
|
| requirements |
No requirements were recorded.
|
| Travis-CI |
No Travis.
|
| coveralls test coverage |
No coveralls.
|
INSTALLATION
------------
The configuration is performed with ``cmake``. You will need ``cmake``
(version 3.12 or later installed). The installation of the python
components is performed with ``pip``.
To install ``cmake`` and update your version of ``pip``, you can run::
USERBASE=$(python3 -m site --user-base)
USERSITE=$(python3 -m site --user-site)
export PATH="${USERBASE}/bin:${PATH}"
export PYTHONPATH="${USERSITE}:${PYTHONPATH}"
python3 -m pip install pip --upgrade --user
python3 -m pip install cmake --upgrade --user
You should consider adding the above export commands to your
``${HOME}/.bashrc`` and then ``source ~/.bashrc``.
If, for whatever reason, ``pip`` is unavailable on your system, you
can install it using the directions here:
https://pip.pypa.io/en/stable/installation/
To install ndfes::
cd build
bash ./run_cmake.sh
make install VERBOSE=1 -j4
cd ../local
export PATH="${PWD}/bin:${PATH}"
export PYTHONPATH="${PWD}/lib/python3.XX/site-packages:${PYTHONPATH}"
where ``python3.XX`` should be replaced by the appropriate python version.
ndfes has dependencies on ``blas/lapack`` and ``nlopt``.
The ``cmake`` configuration will check if these libraries are available.
If they are not available, it will automatically download them from
github and install them.
The ``blas/lapack`` libraries are installed from the openblas package.
https://github.com/OpenMathLib/OpenBLAS
The ``nlopt`` software is used to perform nonlinear optimizations.
https://github.com/stevengj/nlopt
These libraries could also be installed globally using your system's
package manager. For example, on Fedora, you could install them with::
sudo dnf install NLopt-devel openblas
See the contents of ``build/run_cmake.sh`` to see how you can adjust
the compilers, compiler flags, python interpreter, and installation
directory.
Raw data
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