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#
# This file is part of the GROMACS molecular simulation package.
#
# Copyright 2019- The GROMACS Authors
# and the project initiators Erik Lindahl, Berk Hess and David van der Spoel.
# Consult the AUTHORS/COPYING files and https://www.gromacs.org for details.
#
# GROMACS is free software; you can redistribute it and/or
# modify it under the terms of the GNU Lesser General Public License
# as published by the Free Software Foundation; either version 2.1
# of the License, or (at your option) any later version.
#
# GROMACS is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
# Lesser General Public License for more details.
#
# You should have received a copy of the GNU Lesser General Public
# License along with GROMACS; if not, see
# https://www.gnu.org/licenses, or write to the Free Software Foundation,
# Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
#
# If you want to redistribute modifications to GROMACS, please
# consider that scientific software is very special. Version
# control is crucial - bugs must be traceable. We will be happy to
# consider code for inclusion in the official distribution, but
# derived work must not be called official GROMACS. Details are found
# in the README & COPYING files - if they are missing, get the
# official version at https://www.gromacs.org.
#
# To help us fund GROMACS development, we humbly ask that you cite
# the research papers on the package. Check out https://www.gromacs.org.
# Stub file for future higher-level CMake management. Ultimately, we want to
# drive building and testing from the repository-level CMake configuration, but
# in the initial packaging, tests are somewhat manual and Python package
# installation is driven through the setup.py file in src.
#
# Terminology note:
# * A "Python package" is a directory that can be imported as a Python module
# by the Python interpreter using the `import packagename` syntax.
# * A "distribution archive" is a file in any of several distribution
# formats (including archive files of specified directory structures)
# that a Python package management tool or framework
# (e.g. pypi.org, ``pip``, the ``setuptools`` module)
# knows how to download, upload, or install
# (building, if necessary, in the case of a source distribution).
# * Here, the verb "to package" means to produce a package distribitution archive.
# This terminology is used because
# * The verb "to produce a package distribution archive" is awkward to conjugate.
# * "To build a package" is otherwise ambiguous.
# * Here, the meaning of "install" varies with context. In the context of CMake
# or a build system like ``make``, "install" refers to the build system target
# or command. In the context of a Python package or Python tool, "install"
# refers to the managed installation of a Python package from a distribution
# archive to a "site-packages" directory for the Python environment.
# Note: a (valid and complete) Python does not need to be "installed" to be
# usable, such as if the ``import`` and dependencies can be resolved with the
# current ``PYTHONPATH`` environment variable or after ``sys.path.append()``.
# * "To build a package" means to create a package from sources that may need
# to be configured or compiled before the package can be imported. Reference
# the ``distutils`` ``build`` and ``build_ext`` commands.
#
# For basic building and testing of the Python package, we don't necessarily
# need to create a distribution archive or install the Python package outside
# of the build tree. We can use a CMake ExternalProject to build and install the
# ``_gmxapi`` binary extension module from `python_packaging/gmxapi` into the main
# project build tree (note ``ExternalProject_add()`` option ``INSTALL_DIR``).
# If avoiding Python packaging tools in this way, the Python source files (``.py`` files)
# will have to be copied explicitly in additional CMake ``install(FILES)`` directives,
# and the ExternalProject installation directory will have to be added to the
# PYTHONPATH environment variable where the package needs to be available.
#
# Note that a binary distribution needs to be built for a specific major and minor
# Python release, and is often sensitive to a particular Python distribution or
# packaging system. Instead, we can build `gmxapi` source distributions during
# the CMake build phase at the GROMACS project level. These source distributions
# can be installed into the GROMACS installation path or uploaded to, .e.g,
# PyPI.org so that the binary extension is built in the context of a specific
# (system or user) GROMACS installation and (user) Python environment. For a
# system-wide Python environment, the package needs to be built and installed
# (to the ``site-packages`` directory) for each supported Python interpreter.
# ``setup.py`` can just be invoked with different Python interpreters.
#
# To drive the packaging of a Python package distribution archive
# by a higher-level CMake configuration, a CMakeLists.txt file at this level would
# 1. configure: copy the contents of `gmxapi` to the build directory, potentially
# configuring version info and CMakeToolchain for GROMACS
# 2. build: run (cd $CMAKE_CURRENT_BINARY_DIR/gmxapi && python setup.py sdist),
# producing $CMAKE_CURRENT_BINARY_DIR/gmxapi/dist/gmxapi-0.1.0.dev0+fr7.tar.gz or similar
# (add_custom_command(OUTPUT $sdist_name ...) where sdist_name is determined with
# `python setup.py --full-name` and a choice of argument for `python setup.py sdist --formats`
# 3. install: copy the source distribution to $GROMACS_INSTALL_DIR/sdist/ or something
# 4. test:
# 0. copy src/test
# 1. require GROMACS library target to be present or importable
# 2. create and activate a Python venv in the build dir
# 3. `pip install <the_sdist_archive_file>` into the venv
# 4. run `pytest copy_of_src/test`
set(PYBIND11_PYTHON_VERSION "3")
add_subdirectory(gmxapi)
add_subdirectory(sample_restraint)
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