Long time, no update
After a great year, I am now starting at the University of Helsinki and Aalto University in the fall for their respective materials physics master’s programs. This summer, I have the opportunity to work at University of Helsinki and get some of their software operations up to date and documented to ensure that researchers, students, and scholars can perform the required work with little hassle.
The first project is getting ERKALE to compile and run well on Ubuntu/Debian systems. ERKALE is a quantum chemistry program used to solve the electronic structure of atoms, molecules and molecular clusters. It was developed at the University of Helsinki, and is currently developed at Aalto University. There is one error so far that might be related to compile flag order. I am checking on how to fix this at the moment. Once documented and fixed, the next stage will be to prepare a repo for Ubuntu/Debian systems. The final stage will be to go through and document the needed steps on using the software in the lab, as well as maintaining when upstream makes any changes.
The second project is working with ABINIT and ensuring that the latest version runs on the University of Helsinki systems. ABINIT is a package whose main program allows one to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a planewave or wavelet basis. A package already exists on Ubuntu/Debian systems, so this project should not consist more of updating the package scripts to pull the latest libraries and source.
The third piece of software to package is DP code. DP is a Linear Response TDDFT code, in Frequency-Reciprocal and Frequency-Real space, on a Plane Waves basis set. No package exists yet, and it appears that you can only get packaged tarballs (no visible repository yet).
Not only does it have a cool name, but it seems to be actively developed by a good sized team. Yambo is a FORTRAN/C code for Many-Body calculations in solid state and molecular physics. No package appears to exist, but they do have SVN and tarballs for easy download.
CP2K Open Source Molecular Physics software is also used by the research group, so like the rest, compile, test, document, and package (if needed) to run on Ubuntu/Debian systems. CP2K already has prepackaged installers for Ubuntu systems, so that reduces some of the complexity already.
This oldy is need of an update to Fortran95 or later, so we will look at how to compile it on newer systems, if compatibility layers exist, check which code is deprecated, and generally bring it up to speed if possible on Ubuntu/Debian systems.
Don’t have all of the specs on this yet, but this project looks pretty straightforward design, installation, and validation for a temperature control system for a peristaltic pump. The control box was available for viewing today, but after working on the software bit for a while, I’ll take a look at the hardware.
Till next time.