@@ -51,7 +51,7 @@ Computational chemistry software dependencies
5151At 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
8585before their use.
8686
8787Python 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
128128MongoDB
129129-------------------------
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