Naming convention

• st stands for the abbreviation of static.
• td stands for the abbreviation of time dependent.

Folders structure

• extensions
  Here we store small C code templates that can be used as supporting tools for computational processes or results analysis. Some of them need to be copied into your project folder before they can be used. Description and compilation instructions are usually provided in the code header.
• gpe-project-template
  Main template folder for GPE type project. When starting a new project (calculations), users need to make a copy of this folder:
  cp -r $WSLDA/gpe-project-template gpe-my-project-name
  and then introduce modifications to the files in it.
• hpc-engine
  Here we store all C and CUDA files related to the HPC engine. Only developers familiar with HPC techniques should modify this folder.
• lib
  Here we store external libs used by W-SLDA. These are clones of external repositories. See lib/README.md for a list of repositories. You can precompile libs (optionally) by executing the script from the main folder:

./install-libs.sh

• st-project-template
  Main template folder for static type project. When starting a new project (calculations), users need to make a copy of this folder:
  cp -r $WSLDA/st-project-template st-my-project-name
  and then introduce modifications to the files in it.
• st-testcase-uniform
  The testing case for a uniform problem. When starting calculations on a new machine or with new settings, it is recommended to verify the calculations using this test case. The test solves DFT equations for the uniform problem. The test case can also be used for benchmarking the computation process, estimating the computation cost, etc.
• td-project-template
  template for time-dependent type project. When starting a new project (calculations), users need to make a copy of this folder:
  cp -r td-project-template td-my-project-name
  and then introduce modifications to the files in it.
• td-testcase-uniform
  The testing case for a uniform problem. When starting calculations on a new machine or with new settings, it is recommended to verify the calculations using this test case. The test is constructed in a manner analogous to the static case. The test case evolves a stationary uniform state, and td-wslda-?d codes should evolve it without any noticeable changes. (All printed physical quantities on the screen should be time-independent).
• templates
  Storage for templates that are machine-dependent, like machine.h files, Makefiles, or examples of job submission scripts. The distribution provides examples of such files for various machines listed in templates/README.md. In the main folder, we provide a simple script for copying templates to appropriate folders:

./install-templates.py system

• testsuite
  The testing system for the W-SLDA Toolkit and accompanying tests; see here for more info.
• tools
  A collection of standalone tools, mainly for supporting the W-SLDA infrastructure. After executing make, the tools will be compiled to tools/bin.
• tex
  Here we store various files with documentation in Tex or PDF format.