<commit_before>.. image:: https://travis-ci.org/dftlibs/numgrid.svg?branch=master
   :target: https://travis-ci.org/dftlibs/numgrid/builds
.. image:: https://coveralls.io/repos/dftlibs/numgrid/badge.png?branch=master
   :target: https://coveralls.io/r/dftlibs/numgrid?branch=master
.. image:: https://img.shields.io/badge/license-%20MPL--v2.0-blue.svg
   :target: ../master/LICENSE

.. figure:: https://github.com/dftlibs/numgrid/raw/master/img/truegrid.jpg
   :alt: numgrid

-  `Build and test
   history <https://travis-ci.org/dftlibs/numgrid/builds>`__
-  `Code coverage <https://coveralls.io/r/dftlibs/numgrid>`__
-  Licensed under `MPL v2.0 <../master/LICENSE>`__ (except John
   Burkardt’s Lebedev code which is redistributed under LGPL v3.0)
-  Built with `Autocmake <https://github.com/coderefinery/autocmake>`__


About
=====

Numgrid is a library that produces numerical integration grid for
molecules based on atom coordinates, atom types, and basis set
information. Numgrid can be built with C, Fortran, and Python bindings.


Who are the people behind this code?
====================================

Authors
-------

-  <NAME>


Contributors
------------

-  <NAME> (OS X testing, streamlined Travis testing, better
   C++, error handling)

For a list of all the contributions see
https://github.com/dftlibs/numgrid/contributors.


Acknowledgements
----------------

-  <NAME> (reporting issues)
-  <NAME> (reporting issues)


Would you like to contribute?
-----------------------------

Yes please! Please follow `this excellent
guide <http://www.contribution-guide.org>`__. We do not require any
formal copyright assignment or contributor license agreement. Any
contributions intentionally sent upstream are presumed to be offered
under terms of the Mozilla Public License Version 2.0.


Requirements
============

-  CMake
-  C and C++ compiler
-  Fortran compiler (to build the optional Fortran interface)
-  `CFFI <https://cffi.readthedocs.org>`__ (to access the optional
   Python interface)
-  `pytest <http://pytest.org>`__ (to test the optional Python
   interface)


Installation
============

Installing via pip
------------------

::

   pip install git+https://github.com/dftlibs/numgrid@master


Building and testing from sources
---------------------------------

Fetch the code::

   git clone https://github.com/dftlibs/numgrid.git

Install Python dependencies (optional)::

   virtualenv venv
   source venv/bin/activate
   pip install -r requirements.txt

Build the code::

   cd numgrid
   ./setup --fc=gfortran --cc=gcc --cxx=g++
   cd build
   make
   make test

Test the Python interface (optional)::

   NUMGRID_BUILD_DIR=. PYTHONPATH=../api py.test -s -vv ../test/test.py


API
===

The library provides a context-aware C interface. In addition it also
provides a Fortran and Python interfaces as thin layers on top of the C
interface::

   Python: api/numgrid.py
     \
      \     Fortran: api/numgrid.f90
       \   /<commit_msg>use env<commit_after>.. image:: https://travis-ci.org/dftlibs/numgrid.svg?branch=master
   :target: https://travis-ci.org/dftlibs/numgrid/builds
.. image:: https://coveralls.io/repos/dftlibs/numgrid/badge.png?branch=master
   :target: https://coveralls.io/r/dftlibs/numgrid?branch=master
.. image:: https://img.shields.io/badge/license-%20MPL--v2.0-blue.svg
   :target: ../master/LICENSE

.. figure:: https://github.com/dftlibs/numgrid/raw/master/img/truegrid.jpg
   :alt: numgrid

-  `Build and test
   history <https://travis-ci.org/dftlibs/numgrid/builds>`__
-  `Code coverage <https://coveralls.io/r/dftlibs/numgrid>`__
-  Licensed under `MPL v2.0 <../master/LICENSE>`__ (except John
   Burkardt’s Lebedev code which is redistributed under LGPL v3.0)
-  Built with `Autocmake <https://github.com/coderefinery/autocmake>`__


About
=====

Numgrid is a library that produces numerical integration grid for
molecules based on atom coordinates, atom types, and basis set
information. Numgrid can be built with C, Fortran, and Python bindings.


Who are the people behind this code?
====================================

Authors
-------

-  <NAME>


Contributors
------------

-  <NAME> (OS X testing, streamlined Travis testing, better
   C++, error handling)

For a list of all the contributions see
https://github.com/dftlibs/numgrid/contributors.


Acknowledgements
----------------

-  <NAME> (reporting issues)
-  <NAME> (reporting issues)


Would you like to contribute?
-----------------------------

Yes please! Please follow `this excellent
guide <http://www.contribution-guide.org>`__. We do not require any
formal copyright assignment or contributor license agreement. Any
contributions intentionally sent upstream are presumed to be offered
under terms of the Mozilla Public License Version 2.0.


Requirements
============

-  CMake
-  C and C++ compiler
-  Fortran compiler (to build the optional Fortran interface)
-  `CFFI <https://cffi.readthedocs.org>`__ (to access the optional
   Python interface)
-  `pytest <http://pytest.org>`__ (to test the optional Python
   interface)


Installation
============

Installing via pip
------------------

::

   pip install git+https://github.com/dftlibs/numgrid@master


Building and testing from sources
---------------------------------

Fetch the code::

   git clone https://github.com/dftlibs/numgrid.git

Install Python dependencies (optional)::

   virtualenv venv
   source venv/bin/activate
   pip install -r requirements.txt

Build the code::

   cd numgrid
   ./setup --fc=gfortran --cc=gcc --cxx=g++
   cd build
   make
   make test

Test the Python interface (optional)::

   env NUMGRID_BUILD_DIR=. PYTHONPATH=../api py.test -s -vv ../test/test.py


API
===

The library provides a context-aware C interface. In addition it also
provides a Fortran and Python interfaces as thin layers on top of the C
interface::

   Python: api/numgrid.py
     \
      \     Fortran: api/numgrid.f90
       \   /
{'fraction_non_alphanumeric': 0.1632996632996633, 'fraction_numerical': 0.00404040404040404, 'mean_word_length': 3.0608339029391662, 'pattern_counts': {'":': 0, '<': 25, '<?xml version=': 0, '>': 25, 'https://': 26, 'lorem ipsum': 0, 'www.': 2, 'xml': 0}, 'pii_count': 0, 'substrings_counts': 0, 'word_list_counts': {'cursed_substrings.json': 0, 'profanity_word_list.json': 0, 'sexual_word_list.json': 0, 'zh_pornsignals.json': 0}}
{'dir': 'git-commits-cleaned', 'id': '6130550', 'n_tokens_mistral': 1927, 'n_tokens_neox': 1792, 'n_words': 550}