dev:todo
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dev:todo [2020/08/21 10:15] – external edit 127.0.0.1 | 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/ |
dev/todo.txt · Last modified: 2020/11/19 17:46 by tmueller