dev:todo
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dev:todo [2016/06/29 20:04] – oschuett | dev:todo [2020/11/19 17:46] (current) – update links and some todos tmueller | ||
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Some of them may be suitable for one or more [[https:// | Some of them may be suitable for one or more [[https:// | ||
- | ====== | + | ====== |
- | * Add support | + | * Use [[https:// |
+ | * Use the [[https://atztogo.github.io/spglib/|Space Group Library]] for handling crystal symmetries. | ||
+ | * Use BigDFTs wavelet Poisson solvers. | ||
====== Input / Output ====== | ====== Input / Output ====== | ||
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* Make it clear in the output at which nesting level the output is happening. For example, print " | * Make it clear in the output at which nesting level the output is happening. For example, print " | ||
* Evolve the printkey into a real logging mechanism. If the '' | * Evolve the printkey into a real logging mechanism. If the '' | ||
+ | * A lone keyword of type logical should always shortcut to YES. This should be hard coded. | ||
====== Missing features ====== | ====== Missing features ====== | ||
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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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* Investigate performance delta of MM code in CP2K compared to another state of the art open source software (e.g. GROMACS). See if there are interesting ideas there which can be used. | * Investigate performance delta of MM code in CP2K compared to another state of the art open source software (e.g. GROMACS). See if there are interesting ideas there which can be used. | ||
- | ====== | + | ====== |
* The [[http:// | * The [[http:// | ||
+ | * 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 ====== | ||
+ | * Add support for CP2K input-files to [[https:// | ||
====== Dev Tools ====== | ====== Dev Tools ====== |
dev/todo.1467230676.txt.gz · Last modified: 2020/08/21 10:14 (external edit)