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lammps/src/APIP
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Axel Kohlmeyer 230121c2c7 make use of override consistent
2025-06-24 22:48:44 -04:00
..
atom_vec_apip.cpp
remove dead code and address warnings from static code analysis
2025-06-22 17:49:47 -04:00
atom_vec_apip.h
address some issues flagged by static code analysis
2025-06-23 19:20:32 -04:00
fix_atom_weight_apip.cpp
use qualified auto
2025-06-24 22:48:31 -04:00
fix_atom_weight_apip.h
fix apip_atom_weight -> fix atom_weight/apip
2025-06-05 13:22:13 +02:00
fix_lambda_apip.cpp
use qualified auto
2025-06-24 22:48:31 -04:00
fix_lambda_apip.h
address some issues flagged by static code analysis
2025-06-23 19:20:32 -04:00
fix_lambda_thermostat_apip.cpp
remove dead code and address warnings from static code analysis
2025-06-22 17:49:47 -04:00
fix_lambda_thermostat_apip.h
fix lambda_thermostat -> fix lambda_thermostat/apip
2025-06-05 14:06:17 +02:00
Install.sh
correct and simplify install script for legacy build system
2025-06-12 22:25:55 -04:00
pair_eam_apip.cpp
replace static_cast<int>(val + 0.5) with C++11's std::lround()
2025-06-23 23:07:13 -04:00
pair_eam_apip.h
Capitalise apip in EAM class names.
2025-06-05 14:40:21 +02:00
pair_eam_fs_apip.cpp
Capitalise apip in EAM class names.
2025-06-05 14:40:21 +02:00
pair_eam_fs_apip.h
Capitalise apip in EAM class names.
2025-06-05 14:40:21 +02:00
pair_lambda_input_apip.cpp
Fix typos.
2025-06-05 17:21:03 +02:00
pair_lambda_input_apip.h
make use of override consistent
2025-06-24 22:48:44 -04:00
pair_lambda_input_csp_apip.cpp
use qualified auto
2025-06-24 22:48:31 -04:00
pair_lambda_input_csp_apip.h
make use of override consistent
2025-06-24 22:48:44 -04:00
pair_lambda_zone_apip.cpp
remove dead code and address warnings from static code analysis
2025-06-22 17:49:47 -04:00
pair_lambda_zone_apip.h
Remove not required variable from PairLambdaZoneAPIP.
2025-06-12 19:24:43 +02:00
pair_pace_apip.cpp
Capitalise apip in PACE class names.
2025-06-05 15:01:51 +02:00
pair_pace_apip.h
Capitalise apip in PACE class names.
2025-06-05 15:01:51 +02:00
pair_pace_fast_apip.cpp
Capitalise apip in PACE class names.
2025-06-05 15:01:51 +02:00
pair_pace_fast_apip.h
Capitalise apip in PACE class names.
2025-06-05 15:01:51 +02:00
pair_pace_precise_apip.cpp
Capitalise apip in PACE class names.
2025-06-05 15:01:51 +02:00
pair_pace_precise_apip.h
Capitalise apip in PACE class names.
2025-06-05 15:01:51 +02:00
README
Add APIP package.
2025-04-08 15:26:45 +02:00

README 

The APIP package is based on the paper:

David Immel, Ralf Drautz, Godehard Sutmann; Adaptive-precision potentials for large-scale atomistic simulations. J. Chem. Phys. 14 March 2025; 162 (11): 114119. https://doi.org/10.1063/5.0245877

Example of how to use an adaptive-precision potential is provided in examples/PACKAGES/APIP .

The pair_style pace/apip requires the installation of lib/pace of the ML-PACE package.
The installation of lib/pace is described in src/ML-PACE/README .