| ... | ... | @@ -3,31 +3,35 @@ |
|
|
|
* `td` stands for abbreviation of `time dependent`
|
|
|
|
|
|
|
|
# Folders structure
|
|
|
|
* [Makefiles-templates](https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/tree/public/Makefiles-templates)
|
|
|
|
storage for various compilation scripts. Name convention is following: `Makefile.type.machine`. It is recommended to copy file from this location to your project folder
|
|
|
|
`cp Makefile.st.dwarf ../st-myprojectname/Makefile`
|
|
|
|
* [extensions](https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/tree/public/extensions)
|
|
|
|
here we store small C codes/templates that can be used as supporting tools for computation process or results analysis. To use the code, copy it first to your project folder. Compilation instructions are provided in the header of the code.
|
|
|
|
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](https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/tree/public/hpc-engine)
|
|
|
|
here we store all C and CUDA files related to HPC engine. Only developers familiarize with HPC techniques should introduce modifications to this folder.
|
|
|
|
* [job-scripts-templates](https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/tree/public/job-scripts-templates)
|
|
|
|
here we store examples of submission scripts for various computing systems.
|
|
|
|
* [lib](https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/tree/public/lib)
|
|
|
|
* [wdata](https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/tree/public/lib/wdata)
|
|
|
|
implementation of [W-data format](W-data-format). Visit plugin is also located here.
|
|
|
|
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](https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/tree/public/lib)
|
|
|
|
here we store external libs used by W-SLDA. These are clones of external repositories. See [lib/README.md](https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/blob/public/lib/README.md) for list of repositories. You can precompile libs (optionally) by executing the script from the main folder:
|
|
|
|
```bash
|
|
|
|
./install-libs.sh
|
|
|
|
```
|
|
|
|
* [st-project-template](https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/tree/public/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. By default `Makefile` is equivalent to `../Makefiles-templates/Makefile.st.simple`.
|
|
|
|
and then introduce modifications to the new folder.
|
|
|
|
* [st-testcase-uniform](https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/tree/public/st-testcase-uniform)
|
|
|
|
testing case for uniform problem. When you start calculations on new machine or with new settings it is recommended to check correctness of calculations using this testing case. The testings case can be also used for benchmarking the computation process, estimating cost of the computation.
|
|
|
|
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](https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/tree/public/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. By default `Makefile` is equivalent to `../Makefiles-templates/Makefile.td.simple`.
|
|
|
|
and then introduce modifications to the new folder.
|
|
|
|
*Note*: `td` projects require CUDA.
|
|
|
|
* [td-testcase-uniform](https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/tree/public/td-testcase-uniform)
|
|
|
|
testing case for uniform problem. When you start calculations on new machine or with new settings it is recommended to check correctness of calculations using this testing case. The test is constructed in analogs way as for 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 screen should be time independent).
|
|
|
|
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](https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/tree/public/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](https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/blob/public/templates/README.md). In the main folder we provide a simple script for copying templates to appropriate folders:
|
|
|
|
```bash
|
|
|
|
./install-templates.py system
|
|
|
|
```
|
|
|
|
* [tools](https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/tree/public/testsuite)
|
|
|
|
the testing system of W-SLDA Toolkit and accompanying tests, see [here](https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/wikis/Testsuite) for more info.
|
|
|
|
* [tools](https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/tree/public/tools)
|
|
|
|
collection of useful tools, mainly for data processing. After executing `make` the tools will be compiled to `tools/bin`.
|
|
|
|
* [tex](https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/tree/public/tex)
|
| ... | ... | |
