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feat: Dissolve2/cli2 - #2620
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rprospero wants to merge 7 commits into
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feat: Dissolve2/cli2#2620rprospero wants to merge 7 commits into
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RobBuchananCompPhys
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Oct 6, 2026
trisyoungs
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Some changes suggested, but otherwise this looks fine (taking into account the fact that there are still unknowns of how the main simulation will be run!).
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| // Output Files | ||
| app.add_option("-f,--frequency", restartFileFrequency_, "Frequency at which to write restart file (default = 10)") | ||
| app.add_option("-f,--frequency", restartDirectoryFrequency_, "Frequency at which to write directory (default = 10)") |
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With #2612 on the cusp of being merged in everything here should really refer to "state" rather than "restart".
| // Copyright (c) 2026 Team Dissolve and contributors | ||
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| #include "main/dissolve.h" | ||
| #include "classes/kVector.h" |
| std::string restartFilename_; | ||
| // Accumulated timing information for saving restart file | ||
| // Filename of current restart directory | ||
| std::string restartDirectoryName_; |
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Should we be using std::filesystem::path (or whatever it is) here for consistency with files specified elsewhere (e.g. in import nodes)?
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This reworks the command line for the new node based setup and provides a initial, very rudimentary system test (more will be expended later).
The three biggest changes are: