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Update docs on build #108

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merged 2 commits into from
Oct 23, 2024
Merged

Update docs on build #108

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7f2b4e6
Update CMake docs
awvwgk Oct 23, 2024
0bf8f33
Update docs on downloaded dependencies
awvwgk Oct 23, 2024
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7 changes: 7 additions & 0 deletions config/cmake/s-dftd3-utils.cmake
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Original file line number Diff line number Diff line change
Expand Up @@ -22,6 +22,10 @@ macro(
url
revision
)
if(CMAKE_VERSION VERSION_GREATER_EQUAL "3.20")
list(APPEND CMAKE_MESSAGE_CONTEXT "${package}")
endif()

string(TOLOWER "${package}" _pkg_lc)
string(TOUPPER "${package}" _pkg_uc)

Expand Down Expand Up @@ -109,6 +113,9 @@ macro(

unset(_pkg_lc)
unset(_pkg_uc)
if(CMAKE_VERSION VERSION_GREATER_EQUAL "3.20")
list(POP_BACK CMAKE_MESSAGE_CONTEXT)
endif()

if(NOT TARGET "${package}::${package}")
message(FATAL_ERROR "Could not find dependency ${package}")
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28 changes: 19 additions & 9 deletions doc/installation.rst
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Expand Up @@ -7,34 +7,34 @@ The preferred method for installing this package is to use a binary release dist
If your preferred package manager is not available, you can also download the source code and build it yourself.


Installing from conda
---------------------
Installing from conda-forge
---------------------------

This project is packaged for the *conda* package manager and available on the *conda-forge* channel.
To install the *conda* package manager we recommend the `miniforge <https://github.com/conda-forge/miniforge/releases>`_ installer.
This project is packaged for the *mamba* package manager and available on the *conda-forge* channel.
To install the *mamba* package manager we recommend the `miniforge <https://github.com/conda-forge/miniforge/releases>`_ installer.
If the *conda-forge* channel is not yet enabled, add it to your channels with

.. code-block:: bash

conda config --add channels conda-forge
mamba config --add channels conda-forge

Once the *conda-forge* channel has been enabled, this project can be installed with:

.. code-block:: bash

conda install simple-dftd3
mamba install simple-dftd3

If you want to enable the Python API as well install

.. code-block:: bash

conda install dftd3-python
mamba install dftd3-python

It is possible to list all of the versions available on your platform with:

.. code-block:: bash

conda search simple-dftd3 --channel conda-forge
mamba search simple-dftd3 --channel conda-forge

Now you are ready to use the ``s-dftd3`` executable, find the ``dftd3.h`` header or import ``dftd3`` in your Python projects.

Expand All @@ -46,9 +46,19 @@ This library depends on few Fortran modules to provide the desired functionality

- `mctc-lib`_: Modular computation tool chain library
- `mstore`_: Molecular structure store (testing only)
- `toml-f`_: TOML parser for Fortran

When building from source the dependencies will be downloaded automatically if not available on the system.
To build offline install the dependencies before building the library or provide the source of the dependencies in the *subprojects* directory.

.. note::

Using the released archive is recommended because it already bundles the source code of all dependencies.
The complete source archive in the release page is named ``s-dftd3-<version>.tar.xz``.

.. _mctc-lib: https://github.com/grimme-lab/mctc-lib
.. _mstore: https://github.com/grimme-lab/mstore
.. _toml-f: https://toml-f.readthedocs.io

.. _meson: https://mesonbuild.com
.. _ninja: https://ninja-build.org
Expand Down Expand Up @@ -153,7 +163,7 @@ After a successful build make sure the testsuite passes

.. code:: text

pushd _build && ctest --output-on-failure && popd
ctest --output-on-failure --test-dir _build

To make the project available install it with

Expand Down
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