Resources

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) 

1. SLURM documentation - https://slurm.schedmd.com/

2. PBS documentation - https://www3.physnet.uni-hamburg.de/physnet/PBSproUG.pdf.

3. HPC at Technion - https://cis.technion.ac.il/en/services/hpc/. 

4. 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:

1. Octopus Git repository - https://gitlab.com/octopus-code/octopus.

2. Octopus documentation - https://www.octopus-code.org/documentation/main/.

3. Octopus input variables - https://www.octopus-code.org/documentation/main/variables/.

4. Octopus tutorials - https://www.octopus-code.org/documentation/main/tutorial/.

Material databases

Some helpful links for computing in the realm of Materials Science:

1. C2DB - two dimensional material database - https://cmrdb.fysik.dtu.dk/c2db/.

2. The material project - massive database for crystal structures - https://next-gen.materialsproject.org/.

3. VESTA materials structures database - http://www.misasa.okayama-u.ac.jp/~masami/pukiwiki/index.php?Vesta_data.

4. VESTA - an open access materials graphics and imaging software - https://jp-minerals.org/vesta/en/download.html.  

5. Brillouin zone high symmetry lines and points by space group - https://lampx.tugraz.at/~hadley/ss1/bzones/.

6. Brillouin zone high symmetry lines finder from a crystal geometry - https://www.materialscloud.org/work/tools/seekpath.

7. Real and reciprocal lattice structure of space groups - https://www.cryst.ehu.es/cryst/get_kvec.html. 

8. Space group symmetry operator visualizations - http://img.chem.ucl.ac.uk/sgp/large/sgp.htm. 

9. Lattice constants and crystal structures of elemental materials - https://periodictable.com/Properties/A/LatticeConstants.html.

Molecular databases

1. Molecular point group and character tables - http://symmetry.jacobs-university.de/cgi-bin/group.cgi?group=902&option=4.

2. Molecular symmetry visualization and determination - https://symotter.org/. 

3. Atomic orbital visualizer - https://winter.group.shef.ac.uk/orbitron/.

Linux environment helpful tips and resources

1. Winscp - an sftp client for windows for data transfer - https://winscp.net/eng/download.php. 

2. Putty - a simple ssh client for windows - https://www.putty.org/.

3. Solar-Putty - a slightly enhanced Putty - https://www.solarwinds.com/free-tools/solar-putty.  

4. Online Bash compiler for testing simple code - https://www.tutorialspoint.com/execute_bash_online.php.

5. Basic vi text editor commands - https://www.cs.colostate.edu/helpdocs/vi.html. 

6. vi/vim keyboard shortcuts - https://www.maketecheasier.com/cheatsheet/vim-keyboard-shortcuts/.

7. vim - vi for windows - https://www.vim.org/download.php.

8. Matlab script execution on linux environment - https://stackoverflow.com/questions/38723138/matlab-execute-script-from-linux-command-line. 

9. Linux commands - https://ss64.com/bash/

10. Covert unix and windows text formats - https://kb.iu.edu/d/acux.