GitHub / radi0sus 2 Repositories
radi0sus/cshm-cc
Computes CShM (shape measures) and other geometric indices from crystallographic information files (CIFs), which may contain single or multiple entries, or from COD (Crystallography Open Database) entries.
Language: Python - Size: 5.13 MB - Last synced at: 18 days ago - Pushed at: 18 days ago - Stars: 2 - Forks: 0
radi0sus/memory128
A Memory Game for the C128 (VDC)
Language: Assembly - Size: 49.8 KB - Last synced at: 20 days ago - Pushed at: 20 days ago - Stars: 0 - Forks: 0
radi0sus/hexviz
HEX BIN DEC visualizer for C64 & C128 VDC
Language: Assembly - Size: 157 KB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 0 - Forks: 0
radi0sus/orca_ir
Plots IR spectra from from ORCA output files
Language: Python - Size: 3.94 MB - Last synced at: 3 days ago - Pushed at: 10 months ago - Stars: 21 - Forks: 4
radi0sus/robots-mapedit
Modern Robots Map Editor
Language: Python - Size: 43.2 MB - Last synced at: about 1 month ago - Pushed at: about 2 months ago - Stars: 0 - Forks: 0
radi0sus/orca_uv
Plots absorption spectra from from ORCA output files
Language: Python - Size: 1.5 MB - Last synced at: about 1 month ago - Pushed at: 10 months ago - Stars: 19 - Forks: 9
radi0sus/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: Python - Size: 9.88 MB - Last synced at: 4 months ago - Pushed at: 9 months ago - Stars: 8 - Forks: 2
radi0sus/xyz2tab
Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables
Language: Python - Size: 18.1 MB - Last synced at: about 2 months ago - Pushed at: over 1 year ago - Stars: 36 - Forks: 7
radi0sus/tau-calc
Calculates the geometry indices tau_4, tau_5 and O and shape measures (CShM) from crystallographic information file (CIF)
Language: Python - Size: 42 MB - Last synced at: 4 months ago - Pushed at: 4 months ago - Stars: 0 - Forks: 0
radi0sus/raman_tl
Baseline correction, smoothing, processing and plotting of Raman spectra
Language: Python - Size: 14 MB - Last synced at: 4 months ago - Pushed at: about 1 year ago - Stars: 24 - Forks: 5
radi0sus/xyzoverlay
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: Python - Size: 8.18 MB - Last synced at: 5 days ago - Pushed at: about 1 year ago - Stars: 10 - Forks: 3
radi0sus/orca_orb
Analyzes the section 'LOEWDIN REDUCED ORBITAL POPULATIONS PER MO' in ORCA output files.
Language: Python - Size: 520 KB - Last synced at: 4 months ago - Pushed at: over 6 years ago - Stars: 7 - Forks: 0
radi0sus/cifpal
Tables with selected bond lengths and angles from CIF (Crystallographic Information File)
Language: Python - Size: 10.2 MB - Last synced at: about 2 months ago - Pushed at: over 3 years ago - Stars: 2 - Forks: 2
radi0sus/Alfred_Workflows
A collection of Alfred workflows
Language: Shell - Size: 13.2 MB - Last synced at: 4 months ago - Pushed at: 8 months ago - Stars: 3 - Forks: 0
radi0sus/fit-mb
Python 3 script for (hassle-free) fitting of Mößbauer (MB) spectra
Language: Python - Size: 24.2 MB - Last synced at: about 1 month ago - Pushed at: 8 months ago - Stars: 0 - Forks: 0
radi0sus/orca_st-go
Easily transfer selected states from ORCA output files into tables (Go Edition)
Language: Go - Size: 12.7 KB - Last synced at: 4 months ago - Pushed at: 9 months ago - Stars: 0 - Forks: 0
radi0sus/radioactive_decay-bateman_equation
Calculation of radioactive decay using the Bateman equation.
Size: 50.8 KB - Last synced at: 4 months ago - Pushed at: over 8 years ago - Stars: 1 - Forks: 1
radi0sus/cal-mb
Easily calibrate Mößbauer (MB) spectra
Language: Python - Size: 2.64 MB - Last synced at: 8 days ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0
radi0sus/plot-mb
Plots Mößbauer spectra from parameter files or ORCA output files
Language: Python - Size: 9.58 MB - Last synced at: 4 months ago - Pushed at: over 1 year ago - Stars: 1 - Forks: 0
radi0sus/orca_st
Easily transfer selected states from ORCA output files into tables
Language: Python - Size: 16.1 MB - Last synced at: over 1 year ago - Pushed at: almost 4 years ago - Stars: 2 - Forks: 0
radi0sus/TablemasterG2
TablemasterG2 generates (nice) "experimental data" tables from SHELXL generated CIFs (Crystallographic Information File). The program is written in PureBasic.
Language: PureBasic - Size: 330 KB - Last synced at: 4 months ago - Pushed at: over 8 years ago - Stars: 0 - Forks: 0
radi0sus/MATLAB-Scripts
Several MATLAB scripts
Language: MATLAB - Size: 496 KB - Last synced at: 1 day ago - Pushed at: over 6 years ago - Stars: 0 - Forks: 1
radi0sus/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: PureBasic - Size: 350 KB - Last synced at: about 1 month ago - Pushed at: over 8 years ago - Stars: 0 - Forks: 0