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Update docs on build (#108)
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* Update CMake docs
* Update docs on downloaded dependencies
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awvwgk authored Oct 23, 2024
1 parent 5f10498 commit 5d3cdb3
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Showing 2 changed files with 26 additions and 9 deletions.
7 changes: 7 additions & 0 deletions config/cmake/s-dftd3-utils.cmake
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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

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