db45c23d69
silence compiler warnings
2024-01-10 11:52:09 -05:00
66a5f56682
whitespace
2024-01-03 14:13:11 -07:00
377450882e
Port changes to pair_pace_extrapolation_kokkos, unify code
2024-01-03 14:10:29 -07:00
69fb814b33
Remove duplicated code, small whitespace tweaks
2023-12-04 17:31:38 -07:00
631dcc36de
BUGFIX: TagPairPACEComputeNeigh - explicitly check if atom has neighbours (ncount>0), only them run parallel_reduce, otherwise set d_d_min and d_jj_min to default values
2023-11-27 23:51:51 +01:00
c0631c9bd2
add per-atom array corerep_factor to all four pair styles: pace, pace/extrapolation, pace/kk, pace/extrapolation/kk
...
upd PACELIB_URL to v.2023.11.25 (+md5sum) in ML-PACE.cmake and Install.py
2023-11-25 23:04:18 +01:00
77549414ae
- implementation of ZBL-core repulsion with smooth transition from ACE to ZBL + Kokkos implementation
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- automatic BBasis(.yaml) to CTildeBasis(.yace) conversion for pair_pace
2023-11-22 10:19:18 +01:00
65a42d3921
kokkos: make use of NeedDup_v
2023-04-22 17:05:05 -06:00
88909114a4
kokkos: make use of AtomicDup_v
2023-04-22 16:33:25 -06:00
d3b48a9346
kokkos: use std::enable_if_t and std::is_same_v
2023-04-22 16:20:04 -06:00
caa7940b34
fix typo
2023-01-08 11:03:32 -05:00
87a8cfe299
- replace #include "ace-evaluator/ace_radial.h" in pair_pace_kokkos.h and pair_pace_extrapolation_kokkos.h with forward declaration "class SplineInterpolator;"
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- move SplineInterpolatorKokkos::operator=(const SplineInterpolator &spline) to .cpp files
2023-01-04 12:46:50 +01:00
a3572b61d8
Small cleanup
2023-01-03 10:09:47 -07:00
4d50109731
add check that LINEAR ASI must be used
2023-01-03 14:43:46 +01:00
1f36bc49ab
- add extract and extract_peratom methods
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- rename device gamma array to d_gamma
- make host h_gamma array
- copy from h_gamma to host extrapolation_grade_gamma array for each chunk
- transpose two last dimensions of d_ASI (small improvement of performance)
- manage grows of extrapolation_grade_gamma
2023-01-03 14:08:31 +01:00
014b892e3b
WIP:
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- add TagPairPACEComputeGamma kernel
- add d_total_basis_size
- add gamma_flag, d_ASI, projections and gamma
2023-01-02 23:34:24 +01:00
1b92569187
WIP: pair_pace_extrapolation_kokkos.h/cpp:
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- rename idx_rho_max -> idx_ms_combs_max, d_idx_rho_count ->d_idx_ms_combs_count, d_offsets->d_func_inds
- remove d_ctildes, add d_gen_cgs and d_coeffs
- use ACEBBasisFunction
- update TagPairPACEComputeRho and TagPairPACEComputeWeights
- pair_pace_extrapolation.h/cpp: add chunksize option
2023-01-02 18:29:12 +01:00
6565056424
WIP: add pair_pace_extrapolation_kokkos.cpp/h
2023-01-02 12:21:00 +01:00
