Skip to content

Commit 911704d

Browse files
committed
Update documentation
1 parent 6f3f01c commit 911704d

File tree

1 file changed

+34
-34
lines changed

1 file changed

+34
-34
lines changed

docs/source/installation/dependencies.rst

Lines changed: 34 additions & 34 deletions
Original file line numberDiff line numberDiff line change
@@ -51,7 +51,7 @@ Computational chemistry software dependencies
5151
At the backend, MISPR uses:
5252

5353
.. list-table::
54-
:widths: 20 40 40 20
54+
:widths: 20 15 50 15
5555
:header-rows: 1
5656

5757
* - Software
@@ -85,45 +85,45 @@ machines, the user typically needs to load their corresponding modules
8585
before their use.
8686

8787
Python package dependencies
88-
============================
89-
.. list-table::
90-
:widths: 25 70 20
91-
:header-rows: 1
88+
=================================
89+
* `pymatgen <https://pymatgen.org>`_: MISPR uses pymatgen for handling
90+
different molecule representations and i/o operations specific to
91+
Gaussian and LAMMPS. We have made changes to the pymatgen library to
92+
make it compatible with our needs in MISPR. These changes have not
93+
been merged yet with the main pymatgen library. Therefore, in order
94+
to use MISPR, you need to install the MolMD version of pymatgen by
95+
running the following commands in your ``|CODES_DIR|``::
9296

93-
* - Package
94-
- Purpose
95-
- Installation Command
96-
* - `pymatgen <https://pymatgen.org>`_
97-
- Molecule handling and I/O operations
98-
- ``pip3 install pymatgen@git+https://github.com/molmd/pymatgen@molmd_fix_3-9#egg=pymatgen``
99-
* - `OpenBabel <https://openbabel.org>`_
100-
- Used by pymatgen for molecule operations
101-
- ``conda install -c conda-forge openbabel=3.1.1``
102-
* - `FireWorks <https://materialsproject.github.io/fireworks/>`_
103-
- Workflow management and execution
104-
- Auto-installed with MISPR
105-
* - `custodian <https://materialsproject.github.io/custodian/>`_
106-
- Automatic Gaussian error handling and correction using predefined rules
107-
- Auto-installed with MISPR
108-
* - `MDPropTools <https://github.com/molmd/mdproptools>`_
109-
- Standalone, in-house package for analyzing MD outputs and trajectories
110-
- Auto-installed with MISPR
97+
pip3 install pymatgen@git+https://github.com/molmd/pymatgen@molmd_fix_3-9#egg=pymatgen
11198

112-
.. important::
113-
We have made changes to the pymatgen library to
114-
make it compatible with our needs in MISPR. These changes have not
115-
been merged yet with the main pymatgen library. Therefore, in order
116-
to use MISPR, you need to install the MolMD version of pymatgen using
117-
the installation command shown in the table above.
118-
119-
.. note::
99+
* `FireWorks <https://materialsproject.github.io/fireworks/>`_: MISPR
100+
uses FireWorks to design, manage, and execute workflows.
101+
102+
Further details can be found in the `FireWorks documentation <https://materialsproject.github.io/fireworks/installation.html>`_.
103+
104+
.. note::
120105
While FireWorks is used in MISPR for managing the DFT and MD
121106
workflows due to its many advantages, it takes some time to learn
122-
and get used to it. Further details can be found in the `FireWorks documentation <https://materialsproject.github.io/fireworks/installation.html>`_.
107+
and get used to it.
108+
109+
* `custodian <https://materialsproject.github.io/custodian/>`_: MISPR uses
110+
custodian for handling errors that occur during the simulations and
111+
correcting them according to predefined rules. We have contributed a Gaussian
112+
plug-in to the custodian library, and these changes have been merged with
113+
the main custodian library.
114+
115+
* `OpenBabel <https://openbabel.org>`_ to handle molecule operations
116+
via pymatgen as an interface. You can install OpenBabel using conda::
117+
118+
conda install -c conda-forge openbabel=3.1.1
119+
120+
* `MDPropTools <https://github.com/molmd/mdproptools>`_: MISPR uses mdproptools, which is a standalone
121+
Python package we developed for analyzing molecular dynamics trajectories and
122+
output files.
123123

124124
.. note::
125-
We have contributed a Gaussian plug-in to the custodian library, and these
126-
changes have been merged with the main custodian library.
125+
FireWorks, custodian, and MDPropTools will be automatically installed as dependencies when you
126+
install MISPR. You don't need to install them separately.
127127

128128
MongoDB
129129
-------------------------

0 commit comments

Comments
 (0)