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Nexus: Add dependency versions file + update docs #5256

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Dec 19, 2024
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Nexus: Add dependency versions file + update docs #5256

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363e04a
nexus dependencies
aannabe Dec 16, 2024
92e443b
minimal requirements
aannabe Dec 16, 2024
bdb237d
Mention minimal reqs
prckent Dec 19, 2024
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13 changes: 13 additions & 0 deletions nexus/requirements.txt
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# While Nexus does not have strict version requirements, this requirements file
# corresponds to versions that have been tested and are known to work.
# Last updated: 2024/12/16

numpy==2.2.0
scipy==1.14.1
matplotlib==3.10.0
h5py==3.12.1
pydot==3.0.3
spglib==2.4.0 # Some functionality is broken in 2.5.0
pycifrw==4.4.6
cif2cell==2.1.0
seekpath==2.1.0
5 changes: 5 additions & 0 deletions nexus/requirements_minimal.txt
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# While Nexus does not have strict version requirements, this requirements file
# corresponds to versions that have been tested and are known to work.
# Last updated: 2024/12/16

numpy==2.2.0
17 changes: 14 additions & 3 deletions nexus/sphinx_docs/installation.rst
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Expand Up @@ -12,7 +12,7 @@ working python environment exists.
Setting environment variables
-----------------------------

To make your Python installation (must be Python 2.x as 3.x is not supported)
To make your Python installation (must be Python 3.x, 2.x is no longer supported)
aware of Nexus, simply set the PYTHONPATH environment variable. For example, in bash this would look like:

.. code-block:: rest
Expand Down Expand Up @@ -76,6 +76,17 @@ listed with ``apt`` above on Debian systems), try ‘pip3‘:
pip3 install --user cif2cell
pip3 install --user seekpath

While Nexus does not have strict version requirements, most recent
dependency versions that have been tested and are known to work can be
found at ``qmcpack/nexus/requirements.txt``.
These specific library versions can be installed using the following command:
::

pip3 install --user -r requirements.txt

``qmcpack/nexus/requirements_minimal.txt`` can be used similarly but only contains
a recently tested version of numpy.

The purpose of each library is described below:

**numpy** Needed throughout Nexus for array computation. Nexus will not
Expand Down Expand Up @@ -192,7 +203,7 @@ in your ``PATH``. Installation is successful if all tests pass:
Only portions of Nexus consistent with your Python installed Python
libraries will be tested.

To run the tests with ``pytest`` (``pip install –user pytest``), enter
To run the tests with ``pytest`` (``pip install --user pytest``), enter
the unit test directory and simply invoke the ``pytest`` command:

::
Expand Down Expand Up @@ -268,7 +279,7 @@ Assessing Test Coverage (Developer Topic)
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

Code coverage can be assessed by using the ``coverage`` tool
(``pip install –user coverage``):
(``pip install --user coverage``):

::

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