Unit conversion
In our interdisciplinary field unit conversion is a necessity!
Changing between common units used in molecular physics, chemistry, optics, condensed matter, and materials science, is essential.
To this end we have complied the following conversion table - https://sites.google.com/view/unitconverter1-0/home.
Feel free to send suggestions to Ofer.
High performance computing (hpc)
SLURM documentation - https://slurm.schedmd.com/
PBS documentation - https://www3.physnet.uni-hamburg.de/physnet/PBSproUG.pdf.
HPC at Technion - https://cis.technion.ac.il/en/services/hpc/.
Convert Slurm/PBS - https://www.marquette.edu/high-performance-computing/pbs-to-slurm.php.
Octopus code
Octopus is an open access TDDFT code running in a multi-parallel environment, and based on real-space grid representation. It is developed in Angel Rubio's group in Hamburg. Here are some helpful resources for getting started:
Octopus Git repository - https://gitlab.com/octopus-code/octopus.
Octopus documentation - https://www.octopus-code.org/documentation/main/.
Octopus input variables - https://www.octopus-code.org/documentation/main/variables/.
Octopus tutorials - https://www.octopus-code.org/documentation/main/tutorial/.
Material databases
Some helpful links for computing in the realm of Materials Science:
C2DB - two dimensional material database - https://cmrdb.fysik.dtu.dk/c2db/.
The material project - massive database for crystal structures - https://next-gen.materialsproject.org/.
VESTA materials structures database - http://www.misasa.okayama-u.ac.jp/~masami/pukiwiki/index.php?Vesta_data.
VESTA - an open access materials graphics and imaging software - https://jp-minerals.org/vesta/en/download.html.
Brillouin zone high symmetry lines and points by space group - https://lampx.tugraz.at/~hadley/ss1/bzones/.
Brillouin zone high symmetry lines finder from a crystal geometry - https://www.materialscloud.org/work/tools/seekpath.
Real and reciprocal lattice structure of space groups - https://www.cryst.ehu.es/cryst/get_kvec.html.
Space group symmetry operator visualizations - http://img.chem.ucl.ac.uk/sgp/large/sgp.htm.
Lattice constants and crystal structures of elemental materials - https://periodictable.com/Properties/A/LatticeConstants.html.
Molecular databases
Molecular point group and character tables - http://symmetry.jacobs-university.de/cgi-bin/group.cgi?group=902&option=4.
Molecular symmetry visualization and determination - https://symotter.org/.
Atomic orbital visualizer - https://winter.group.shef.ac.uk/orbitron/.
Linux environment helpful tips and resources
Winscp - an sftp client for windows for data transfer - https://winscp.net/eng/download.php.
Putty - a simple ssh client for windows - https://www.putty.org/.
Solar-Putty - a slightly enhanced Putty - https://www.solarwinds.com/free-tools/solar-putty.
Online Bash compiler for testing simple code - https://www.tutorialspoint.com/execute_bash_online.php.
Basic vi text editor commands - https://www.cs.colostate.edu/helpdocs/vi.html.
vi/vim keyboard shortcuts - https://www.maketecheasier.com/cheatsheet/vim-keyboard-shortcuts/.
vim - vi for windows - https://www.vim.org/download.php.
Matlab script execution on linux environment - https://stackoverflow.com/questions/38723138/matlab-execute-script-from-linux-command-line.
Linux commands - https://ss64.com/bash/
Covert unix and windows text formats - https://kb.iu.edu/d/acux.