Commits

Commits on Jan 20, 2024

Update toml-f submodule
pprcht
committedJan 20, 2024

Commits on Jan 14, 2024

Include include dir because the meson build complains otherwise
pprcht
committedJan 14, 2024

Commits on Jan 5, 2024

Some cleanup and commentary
pprcht
committedJan 5, 2024

Commits on Nov 27, 2023

Routines for ONIOM Hessian reconstruction
pprcht
committedNov 27, 2023

Commits on Nov 26, 2023

Work on ONIOM Hessian and function to allow for definition of fragment charges
pprcht
committedNov 26, 2023

Commits on Sep 21, 2023

Re-worked the setup once again.
pprcht
committedSep 21, 2023

Commits on Sep 20, 2023

Added atom-replacement and restart binary file IO
pprcht
committedSep 20, 2023

Commits on Sep 19, 2023

Bugfix: another bug of the same origin as the previous one
pprcht
committedSep 19, 2023
Bugfix: actual MC fragment setup was broken
pprcht
committedSep 19, 2023

Commits on Sep 16, 2023

more compatibility changes
pprcht
committedSep 16, 2023

Commits on Sep 15, 2023

compatibility changes
pprcht
committedSep 15, 2023

Commits on Sep 14, 2023

Finalize tester with dummy gradients
pprcht
committedSep 14, 2023

Commits on Sep 13, 2023

Finalized Jacobian, cleaned up a bunch of code
pprcht
committedSep 13, 2023

Commits on Sep 12, 2023

app stuff
pprcht
committedSep 12, 2023
Added true recursive engrad construction
pprcht
committedSep 12, 2023

Commits on Sep 11, 2023

Added an standalone app
pprcht
committedSep 11, 2023

Commits on Sep 4, 2023

generalized input reader and included "x-ray" view of fragments
pprcht
committedSep 4, 2023

Commits on Sep 3, 2023

Prepare TOML parser (mostly done)
pprcht
committedSep 3, 2023

Commits on Sep 1, 2023

add fragment and layer parsing from input file. need to connect to setup still
pprcht
committedSep 1, 2023
ONIOM gradient reconstruction (sort of)
pprcht
committedSep 1, 2023

Commits on Aug 31, 2023

prepare some parts of a parser
pprcht
committedAug 31, 2023
Build system changes. Include toml-f parser
pprcht
committedAug 31, 2023

Commits on Aug 24, 2023

Save Jacobian to structure_data to re-use it
pprcht
committedAug 24, 2023

Commits on Aug 21, 2023

Jacobian setup
paw61
committedAug 21, 2023

Commits on Aug 14, 2023

Add dump fragment routine
pprcht
committedAug 14, 2023
fix format
paw61
committedAug 14, 2023
linking atom setup
paw61
committedAug 14, 2023

Commits on Aug 13, 2023

link_atom
paw61
committedAug 13, 2023

Commits on Jul 18, 2023

the ratio from the covalent radii of the atoms
paw61
committedJul 18, 2023
indices swapped
pprcht
committedJul 18, 2023
Cleanup + TODOs
pprcht
committedJul 18, 2023
linking_atoms
paw61
committedJul 18, 2023
gradient distribution
paw61
committedJul 18, 2023
comments
pprcht
committedJul 18, 2023
bond_tmp (covrad, setup)
paw61
committedJul 18, 2023