Folders structure

Naming convention

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

Folders structure

• extensions
  here we store small C codes/templates that can be used as supporting tools for computation processes or results analysis. To use the code, copy it first to your project folder. Compilation instructions are provided in the header of the code.
• hpc-engine
  here we store all C and CUDA files related to HPC engine. Only developers familiar with HPC techniques should introduce modifications to this folder.
• lib
  here we store external libs used by W-SLDA. These are clones of external repositories. See lib/README.md for list of repositories. You can precompile libs (optionally) by executing the script from the main folder:

./install-libs.sh

• st-project-template
  template for static type project. When you start new project (calculations), please make copy of this folder:
  cp -r st-project-template st-my-project-name
  and then introduce modifications to the new folder.
• st-testcase-uniform
  the testing case for a uniform problem. When you start calculations on a new machine or with new settings it is recommended to check the correctness of calculations using this testing case. The test solves DFT equations for the uniform problem. The testings case can be also used for benchmarking the computation process, estimating the cost of the computation, etc.
• td-project-template
  template for time dependent type project. When you start new project (calculations), please make copy of this folder:
  cp -r td-project-template td-my-project-name
  and then introduce modifications to the new folder. Note: td projects require CUDA.
• td-testcase-uniform
  the testing case for a uniform problem. When you start calculations on a new machine or with new settings it is recommended to check the correctness of calculations using this testing case. The test is constructed in an analogs way as to the static case. The test case evolves 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 of W-SLDA Toolkit and accompanying tests, see here for more info.
• tools
  collection of useful tools, mainly for data processing. After executing make the tools will be compiled to tools/bin.
• tex
  here we store various files with documentation in tex or pdf format.