https://github.com/qcscine/autocas
https://github.com/qcscine/autocas
chemistry computational-chemistry quantum-chemistry
Last synced: 6 months ago
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- Host: GitHub
- URL: https://github.com/qcscine/autocas
- Owner: qcscine
- License: bsd-3-clause
- Created: 2022-10-05T11:59:53.000Z (about 3 years ago)
- Default Branch: master
- Last Pushed: 2024-08-26T04:35:49.000Z (about 1 year ago)
- Last Synced: 2025-03-27T05:02:44.946Z (7 months ago)
- Topics: chemistry, computational-chemistry, quantum-chemistry
- Language: Python
- Homepage: https://scine.ethz.ch
- Size: 233 KB
- Stars: 28
- Watchers: 3
- Forks: 2
- Open Issues: 12
-
Metadata Files:
- Readme: README.rst
- Changelog: CHANGELOG.rst
- Contributing: CONTRIBUTING.rst
- License: LICENSE.txt
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README
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
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
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 --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 `_ (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.
* SCINE framework:
T. Weymuth, J. P. Unsleber, P. L. Türtscher, M. Steiner, J.-G. Sobez, C. H. Müller, M. Mörchen,
V. Klasovita, S. A. Grimmel, M. Eckhoff, K.-S. Csizi, F. Bosia, M. Bensberg, M. Reiher,
"SCINE—Software for chemical interaction networks", *J. Chem. Phys.*, **2024**, *160*, 222501
(DOI `10.1063/5.0206974 `_).
Support and Contact
-------------------
In case you should encounter problems or bugs, please write a short message to
autocas@phys.chem.ethz.ch.