dev:todo
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dev:todo [2017/01/04 14:08] – [External Libraries] oschuett | dev:todo [2020/11/19 17:46] (current) – update links and some todos tmueller | ||
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* Cut-off auto-calibration (Is it possible to provide good cut-off default values based on basis sets and desired precision?) | * Cut-off auto-calibration (Is it possible to provide good cut-off default values based on basis sets and desired precision?) | ||
* Estimation of time remaining until the simulation is done. Probably easy to do for MD using FIST. Order of magnitude estimation could possibly be provided using parameters from the input file with a good cost model, heuristics will likely be needed for more precise estimation. | * Estimation of time remaining until the simulation is done. Probably easy to do for MD using FIST. Order of magnitude estimation could possibly be provided using parameters from the input file with a good cost model, heuristics will likely be needed for more precise estimation. | ||
+ | * Convergence analysis of SCF and automated abort if convergence will not be reached (e.g. oscillations, | ||
* Estimation of disk size simulation output files will take. | * Estimation of disk size simulation output files will take. | ||
- | * Support [[https:// | + | * Support [[https:// |
- | * Alternatively, | + | * Support [[https://github.com/dftlibs/ |
- | * Support [[http://repo.ctcc.no/projects/xcfun/wiki|xcfun]] | + | |
* Support [[http:// | * Support [[http:// | ||
* Provide a cp2k library/ | * Provide a cp2k library/ | ||
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* The [[http:// | * The [[http:// | ||
* Setup a regtester with the [[https:// | * Setup a regtester with the [[https:// | ||
+ | * Performance regression testing. Requires an empty machine for reproducibility. Test each kernel (FFT, LA, grid,...) in different regimes (compute-, communication-, | ||
+ | |||
====== Wiki ====== | ====== Wiki ====== | ||
* Add support for CP2K input-files to [[https:// | * Add support for CP2K input-files to [[https:// |
dev/todo.1483538899.txt.gz · Last modified: 2020/08/21 10:14 (external edit)