A prototypical program for spectral analysis, which stands for Experimental Support Toolbox for the Analysis, Modelling, Plotting and Elucidation of Spectra.
The toolbox is separated in 3 components:
- Low-level modules for data parsing, which relies as much as possible on internal Python modules.
- Intermediate-level variables, functions and classes providing basic data of physical-chemical interest: constants, conversion functions, quantity properties, parameters for display...
- higher-level stand-along scripts
Some proof-of-concepts, working scripts are also provided in the package.
The version is not yet available on PyPI and must be installed manually in root directory of the package:
Rolling release
- Clone the repository
- In the local repository, run:
pip install -e .
Directly with pip
Run
pip install -e git+https://github.com/jbloino/estampes.git#egg=estampes
- Low-level modules do not require modules outside of the standard Python installation, to facilitate data parsing
- Visualization tools require additional tools
- 3D visualization (
visual.molview):PySide6,NumPy - Plot charting (
visual.plotmat,visual.plotspec):NumPy
- 3D visualization (
- Scripts:
- ESParser:
NumPy,PySide6(optional)
- ESParser:
The parser submodule provides a generic interface to quantum chemical programs through a single class, DataFile, which handles software-specific operations and returns data in a common format.
The class provides 2 types of methods:
get_data: the basic function to retrieve data, only checks if data are available.- more evolved functions (e.g.,
get_hess_data), which perform more advanced operations and can reconstruct data The module provides also 2 functions to build (build_qlabel) and parse (parse_qlabel) the label structure used by parsers to correctly identify the quantities to get. The module contains software-specific submodules, which can be used directly but may make any script or program relying on them software-dependent.
More details can be found in doc/readme.adoc
ESParser: A simple script to parse and plot data related to vibrational, vibronic or electronic spectroscopy, or to display basic molecular information.