scalable molecular simulation
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Updated
Jun 18, 2024 - Python
scalable molecular simulation
Python tools for automating routine tasks encountered when running quantum chemistry computations.
Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables
Plots absorption spectra from from ORCA output files
A collection of scripts. Mostly computational chemistry.
AiiDA Plugin for ORCA
An ORCA helper in python
Some ORCA 5.0 scripts i use in my workflow
Analyzes the section 'LOEWDIN REDUCED ORBITAL POPULATIONS PER MO' in ORCA output files.
These are important tools written for working with ORCA (a computational chemistry open source package) in a super-computing environment. They include multiple job submission scripts (BASH), multiple job cancellation (BASH), job setup with different geometries (in python), data extraction (BASH), final optimized geometry extraction (BASH) and
ORCA .out, GPAW .txt parser
Python script to prepare .info files for the glowfreqs program from ORCA quantum chemistry calculations.
Align atomic coordinates in xyz files. Align one or more atoms to x-, y- and z-axes. Set origin to a selected atom or a centroid of selected atoms. Rotate atomic coordinates about arbitrary angles. Translate atomic coordinates.
A python-based engine for computational chemistry calculations
🐳 Simple Library serving as an Interface to connect the QM-Software ORCA with MongoDB.
Complete Basis Set (CBS) Extrapolation from CCSD(T)/cc-pVTZ and CCSD(T)/cc-pVQZ Single Point Energies
The Simple Python Computational Chemistry Interface (SPyCCI) provides a simple interface to run calculation and analysis using a wide range of computational chemistry softwares.
Get data from ORCA and Gaussian output file for SMD(H2O)/DLPNO-CCSD(T)/CBS//(U)B3LYP-D3/6-31+G(d,p) level of theory
Plots Mößbauer spectra from parameter files or ORCA output files
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