Skip to content

Commit

Permalink
Merge pull request #5256 from aannabe/nxs_reqs
Browse files Browse the repository at this point in the history
Nexus: Add dependency versions file + update docs
ye-luo authored Dec 19, 2024

Verified

This commit was created on GitHub.com and signed with GitHub’s verified signature.
2 parents 80a9b57 + bdb237d commit 7248e26
Showing 3 changed files with 32 additions and 3 deletions.
13 changes: 13 additions & 0 deletions nexus/requirements.txt
Original file line number Diff line number Diff line change
@@ -0,0 +1,13 @@
# 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
Original file line number Diff line number Diff line change
@@ -0,0 +1,5 @@
# 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
Original file line number Diff line number Diff line change
@@ -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
@@ -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
@@ -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:

::
@@ -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``):

::

0 comments on commit 7248e26

Please sign in to comment.