Beast code in Giters

Sebastian Dechert's repositories

xyz2tab

Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables

Language:PythonBSD-3-Clause27 4 5

raman_tl

Baseline correction, smoothing, processing and plotting of Raman spectra

Language:PythonBSD-3-Clause18 20

orca_uv

Plots absorption spectra from from ORCA output files

Language:PythonBSD-3-Clause14 20

orca_ir

Plots IR spectra from from ORCA output files

Language:Jupyter NotebookBSD-3-Clause13 3 1

Python 3 script for overlaying or superimposing two or more molecules. The overlayed / superimposed molecules can be displayed and the modified coordinates can be saved as xyz files. Coloring by atom or molecule is possible.

Language:PythonBSD-3-Clause6 20

orca_orb

Analyzes the section 'LOEWDIN REDUCED ORBITAL POPULATIONS PER MO' in ORCA output files.

Language:PythonBSD-3-Clause5 1 1

orca_st

Easily transfer selected states from ORCA output files into tables

Language:PythonBSD-3-Clause3 20

xyzalign

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.

Language:PythonBSD-3-Clause2 20

Alfred_Workflows

A collection of Alfred workflows

Language:ShellBSD-3-Clause1 30

cifpal

Tables with selected bond lengths and angles from CIF (Crystallographic Information File)

Language:PythonBSD-3-Clause100

plot-mb

Plots Mößbauer spectra from parameter files or ORCA output files

Language:PythonBSD-3-Clause1 20

radioactive_decay-bateman_equation

Calculation of radioactive decay using the Bateman equation.

Unlicense1 10

cal-mb

Easily calibrate Mößbauer (MB) spectra

Language:PythonBSD-3-Clause000

Ciflord2

Ciflord2 is a console application that can manipulate CIFs (Crystallographic Information Files) and generate (nice) tables from the CIF. The application philosophy is automation. User input should be as low as possible. Ciflord2 is compatible with CIFs generated by `SHELXL` program starting from SHELXL-97, though support for SHELXL-97 is limited. The application is written in PureBasic.

Language:PureBasicBSD-3-Clause010

radi0sus