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Fix failing doc build (#1177)
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* move numpy and ele to docs-env, re-link mosdef-gomc

* update docs build instruction

* fix syntax in installation.rst
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daico007 committed Mar 26, 2024
1 parent d9a9498 commit dac6730
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5 changes: 0 additions & 5 deletions docs/conf.py
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Expand Up @@ -22,9 +22,6 @@
# documentation root, use os.path.abspath to make it absolute, like shown here.

MOCK_MODULES = [
"ele",
"ele.element",
"ele.exceptions",
"hoomd",
"hoomd.data",
"hoomd.md",
Expand All @@ -35,8 +32,6 @@
"hoomd.md.charge",
"hoomd.md.pair",
"hoomd.md.special_pair",
"numpy",
"numpy.linalg",
"mdtraj",
"mdtraj.core.element",
"networkx",
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2 changes: 2 additions & 0 deletions docs/docs-env.yml
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Expand Up @@ -3,6 +3,8 @@ channels:
- jaimergp/label/unsupported-cudatoolkit-shim
- conda-forge
dependencies:
- ele
- numpy
- importlib_resources
- python=3.11
- ipython
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8 changes: 5 additions & 3 deletions docs/getting_started/installation/installation.rst
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Expand Up @@ -61,9 +61,9 @@ And (optional) all files can be checked by running::
Supported Python Versions
-------------------------

Python 3.6, 3.7 and 3.8 are officially supported, including testing during
Python 3.9, 3.10 and 3.11 are officially supported, including testing during
development and packaging. Support for Python 2.7 has been dropped as of
August 6, 2019. Other Python versions, such as 3.9 and 3.5 and older, may
August 6, 2019. Other Python versions, such as 3.12 and 3.8 and older, may
successfully build and function but no guarantee is made.

Testing your installation
Expand All @@ -79,5 +79,7 @@ Building the documentation

mBuild uses `sphinx <https://www.sphinx-doc.org/en/master/index.html>`_ to build its documentation. To build the docs locally, run the following while in the ``docs`` directory::

$ pip install -r requirements.txt
$ cd docs
$ conda env create -f docs-env.yml
$ conda activate mbuild-docs
$ make html
5 changes: 2 additions & 3 deletions docs/getting_started/writers/writers.rst
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Expand Up @@ -17,22 +17,21 @@ field XML files (used by the `Foyer package <https://github.com/mosdef-hub/foyer
to the ``Compound.save`` function if Foyer is installed. If a force field is applied to a
Compound, the mBuild internal writers will also write angle and dihedral information
to the file in addition to labelling atoms by the atom types specified by the force
field. The CHARMM-style GOMC writers are the exception to this default rule since
field. The CHARMM-style GOMC writers (supported through the `MoSDeF-GOMC extension <https://github.com/GOMC-WSU/MoSDeF-GOMC>`_) are the exception to this default rule since
they need a force field to build the files, as these files depend on the force field parameters (Example: charge and MW in the PSF files).

The simulation engine writers that use mBuild or are currently contained in the mBuild library:


* `Cassandra <https://cassandra.nd.edu/>`_
* `GPU Optimized Monte Carlo (GOMC) <http://gomc.eng.wayne.edu/>`_
* `GROMACS <https://www.gromacs.org/>`_
* `HOOMD-blue <http://glotzerlab.engin.umich.edu/hoomd-blue//>`_
* `Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) <https://lammps.sandia.gov/>`_

Support for `GPU Optimized Monte Carlo (GOMC) <http://gomc.eng.wayne.edu/>`_ is also available through the `MoSDeF-GOMC library <https://github.com/GOMC-WSU/MoSDeF-GOMC>`_

.. toctree::

cassandra_file_writers
GOMC_file_writers
HOOMD_blue_file_writers
LAMMPS_file_writers

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