Metadata-Version: 1.2
Name: scine-autocas
Version: 2.1.0
Summary: Automated active space selection quantum chemical software
Home-page: https://www.scine.ethz.ch
Author: ETH Zurich, Laboratory of Physical Chemistry, Reiher Group
Author-email: scine@phys.chem.ethz.ch
License: BSD (3-clause)
Description: SCINE - AutoCAS
        ===============
        
        .. image:: docs/source/_static/autocas_logo.svg
           :align: center
           :alt: SCINE AutoCAS
        
        .. inclusion-marker-do-not-remove
        
        Introduction
        ------------
        
        SCINE autoCAS automates the crucial active-orbital-space selection step in multi-configurational calculations. Based on orbital entanglement
        measures derived from an approximate DMRG wave function, it identifies all strongly correlated orbitals to be included in the active space
        of a final, converged calculation. All steps can be carried out in a fully automated fashion.
        
        Installation
        ------------
        
        Currently autoCAS can be installed via pip or manually with git and pip (see sections below).
        
        Basic Requirements
        ..................
        
        AutoCAS utilizes a couple of third-party packages, which are defined in the ``requirements.txt``.
        
        All requirements are automatically installed by installing autoCAS over one of the following methods.
        
        pip
        ...
        
        Prerequisites
        ``````````````
        
            #. python3.6+
        
        Install
        ```````
        This methods allows you to install the package via pip.
        
        .. code-block:: bash
        
           pip install scine-autocas
        
        Git + pip
        .........
        
        Prerequisites
        ``````````````
        
            #. git
            #. python3.6+
        
        Install
        ```````
        This methods requires you to first clone the repository and install the package over pip.
        
        .. code-block:: bash
        
           git clone <autocas-repo>
           cd autoCAS
           pip install -r requirements.txt
           pip install .
        
        Set up OpenMolcas
        -----------------
        Up to this point `OpenMolcas` does not provide any way to call itself from a native Python interfaces.
        Hence, autoCAS calls `OpenMolcas` directly over `pymolcas`. In order to do so, please set the environment
        variable `MOLCAS` pointing to the ``build`` directory.
        
        .. code-block:: bash
        
           export MOLCAS=/path/to/Molcas/build
        
        Quickstart
        ----------
        
        After installing autoCAS it can be started from the command line. To show all possible options, please run:
        
        .. code-block:: bash
        
           python3 -m scine_autocas -h
        
        For example, autoCAS can be started by passing a valid XYZ file to it, and running all calculations with the corresponding defaults.
        
        .. code-block:: bash
        
           python3 -m scine_autocas -x <molecule.xyz>
        
        To pass a basis set, a different interface or enable the creation of entanglement diagrams
        the following directives can be passed:
        
        .. code-block:: bash
        
           python3 -m scine_autocas --xyz_file <molecule.xyz> --basis_set cc-pvtz --plot --interface Molcas
        
        However we would strongly recommend providing a ``.yml``-input file, to make calculations reproducible and
        allowing higher customization of autoCAS.
        
        License and Copyright Information
        ---------------------------------
        
        AutoCAS is distributed under the BSD 3-clause "New" or "Revised" License. For more
        license and copyright information, see the file ``LICENSE.txt`` in the repository.
        
        How to Cite
        -----------
        
        When publishing results obtained with the autoCAS program, please cite the corresponding
        release as archived on `Zenodo <https://zenodo.org>`_ (please use the DOI of
        the respective release) and the following publications:
        
        * Primary reference:
          C. J. Stein and M. Reiher, "autoCAS: A Program for Fully Automated Multiconfigurational Calculations", *J. Comput. Chem.*, **2019**, *40*, 2216-2226.
        
        * Original presentation of the approach:
          C. J. Stein and M. Reiher, "Automated Selection of Active Orbital Spaces”", *J. Chem. Theory Comput.*, **2016**, *12*, 1760.
        
        * Automated active space selection with multi-reference perturbation theory:
          C. J. Stein, V. von Burg and M. Reiher, "The Delicate Balance of Static and Dynamic Electron Correlation", *J. Chem. Theory Comput.*, **2016**, *12*, 3764.
        
        * Multi-configurational diagnostic:
          C. J. Stein and M. Reiher, "Measuring Multi-Configurational Character by Orbital Entanglement", *Mol. Phys.*, **2017**, *115*, 2110.
        
        * Excited states and reaction paths:
          C. J. Stein and M. Reiher, "Automated Identification of Relevant Frontier Orbitals for Chemical Compounds and Processes", *Chimia*, **2017**, *71*, 170.
        
        Support and Contact
        -------------------
        
        In case you should encounter problems or bugs, please write a short message to
        autocas@phys.chem.ethz.ch.
        
        
Platform: UNKNOWN
Classifier: Programming Language :: Python
Classifier: Development Status :: 5 - Production/Stable
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: BSD License
Classifier: Natural Language :: English
Classifier: Topic :: Scientific/Engineering :: Chemistry
Requires-Python: >=3.6
