External model interface #1420
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External model interface #1420
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Cluster export for API binding Dummy overlap generation if needed Also start of documentation changes Structure return as c_intptr_t for safety H/S return done
Internal dumy package finder not currently working, but -DEXTERNALMODEL_LIBRARY= and optionally -DEXTRA_LIBS= seems to function.
Cmake for external specification and also internal fallback
orb was no longer allocated
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@terminationshock This is the interface for the Warwick work. |
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@aradi Draft for obvious reasons, but works a standalone build (but unfortunately not in github CI). |
Hat-tip-to: Bálint Aradi <aradi@uni-bremen.de>
Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #1420 +/- ##
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+ Coverage 70.76% 70.88% +0.12%
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Files 231 235 +4
Lines 44146 44548 +402
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+ Hits 31241 31579 +338
- Misses 12905 12969 +64 ☔ View full report in Codecov by Sentry. |
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Provides externally generated models to the DFTB+ code
Interface provides a local cluster of atoms around each atom, to a cut-off, to calculate onsite elements. Likewise, a rounded cylinder of a atoms is provided around each bond. Coordinates are in the cartesian orientation of the simulated system.
Note, total energy and force models not working yet. Self-consistent external model should be possible if they read charges/density matrix via the API.