a3572b61d8
Small cleanup
2023-01-03 10:09:47 -07:00
1b92569187
WIP: pair_pace_extrapolation_kokkos.h/cpp:
...
- 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
b60725197f
address uninitialized data warnings from coverity scan
2022-11-16 14:50:16 -05:00
248b7383c7
Merge remote-tracking branch 'github/develop' into collected-small-changes
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# Conflicts:
# src/DIPOLE/pair_lj_cut_dipole_long.h
# src/OPENMP/fix_nvt_sllod_omp.h
# src/PHONON/fix_phonon.h
# src/SPIN/pair_spin_dipole_cut.h
# src/SPIN/pair_spin_dipole_long.h
# src/STUBS/mpi.h
# src/UEF/fix_nh_uef.h
# src/fix_nvt_sllod.h
# tools/coding_standard/homepage.py
2022-10-24 15:50:50 -04:00
2132b1d904
update developer reference text
2022-10-24 11:08:26 -04:00
cccf3f6f78
change email for contacting LAMMPS developers, add to homepage checker
2022-10-20 20:36:03 -04:00
c10b5b02c0
Merge branch 'develop' into collected-small-changes
2022-10-17 22:40:01 -04:00
4bf1339950
update pair_pace.cpp / pair_pace_extrapolation.cpp
2022-10-15 18:23:59 +02:00
aa0bd180d1
apply clang-format
2022-10-14 09:24:49 -04:00
502fd0eff8
ML-PACE.cmake: update tag and MD5 hashsum
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pair_pace_extrapolation.cpp: add log message about type of active set (LINEAR or FULL)
2022-09-27 17:04:16 +02:00
d34d5139cb
use CMakeLists.txt file that ships with PACE library
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this sets the necessary define so that the compilation hack is no longer needed
2022-09-25 17:55:11 -04:00
cb92a1553c
improve error messages
2022-09-25 17:45:18 -04:00
ca6733c345
remove unused lines
2022-09-25 17:10:49 -04:00
23b15ac4ca
temporarily comment out code that breaks compilation
2022-09-25 17:10:44 -04:00
e1bc3a4ade
apply clang-format
2022-09-25 16:02:56 -04:00
0783a0564f
pair_pace_extrapolation.cpp:
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- remove unused variables (gamma lo/up bounds)
fix_pair.h/cpp: add modify_param method for "fix_modify pair Nevery" that updates "nevery" variable
2022-09-02 14:49:04 +02:00
93ade04269
pair_pace_extrapolation.cpp:
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- bugfix with extracting "gamma_flag"
- ACEALImpl: delete all pointers (both Ctilde and B-basis)
2022-09-01 12:58:15 +02:00
c63df4ac87
PairPACEExtrapolation: rely on usage "fix pair"
2022-09-01 11:00:20 +02:00
81e5560682
rename confusing "natoms" variable. align with pair style pace.
2022-07-09 02:01:09 -04:00
a5a2b4023e
simplify and apply clang-format
2022-07-08 22:17:19 -04:00
d21c933ae0
- rename pair_style pace/al to pace/extrapolation
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- PairPACEExtrapolation do not instantiate special compute and dump pace/extrapolation classes. This is user responsibility now.
- add is_set_energies_forces option to control updating Pair::evdwl and Pair::f
- add dump_pace_extrapolation.h/cpp
- DumpPACEExtrapolation::write() dump only if
1) extrapolation grades were computed on current timestep AND
2) max extrapolation grade > gamma_lower_bound
- ComputePACEExtrapolation::invoke_compute_extrapolation_grades: does not update energies/forces/stresses, called when compute and pair_style pace/extrapolation not syncronize
2022-07-07 23:35:27 +02:00
