1cfbc04586
Initialize setflag, n2b_coeff_array_size, n2b_knots_array_size, n3b_coeff_array_size, n3b_knots_array_size arrays to 0; fixed memory leaks; removed some dead code
2024-05-03 18:28:33 -04:00
a7f4fc1815
Fixed bug with uniform knot spacing
2024-05-03 12:58:59 -04:00
4a8ed1bc78
Removed dead code, fixed trailing whitespace
2024-05-02 19:28:58 -04:00
ab8e4b7676
Fixed trailing whitespace
2024-05-02 19:28:27 -04:00
3340dd5f54
Removed unused variables and reordered the code
2024-05-02 19:03:25 -04:00
5f2cae0e08
Commented out the uniform knot spacing logic as for more than 1 processors was getting some weird errors.
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Deleted commented (dead) code.
Updated the memory_usage function.
Reordered some functions to refelect the calling order
2024-05-02 19:01:26 -04:00
f02c65e12e
Removed uf3_pair_bspline and uf3_triplet_bspline
2024-05-02 18:59:49 -04:00
49181bfe8d
constants was changed from std::vector to fixed length array
2024-05-02 18:58:26 -04:00
e55d77470b
Removed trailing whitespace
2024-05-02 15:23:48 -04:00
9915f86f63
Removed UFBS2b and UFBS3b std::vector objects.
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These objects held the bspline basis set object (uf3_pair_bspline and uf3_triplet_bspline) for 2- and 3-body interaction at UFBS2b[itype][jtype] and UFBS3b[itype][jtype][ktype].
These std:vectors were removed. New arrays (cached_constants_2b, cached_constants_2b_deri, cached_constants_3b, cached_constants_3b_deri) were added that holds the cached coefficients of the bspline basis set. The UF3Impl PIMPLE was also removed as it is not longer needed. The memory_usage function needs to updated
2024-05-02 14:35:45 -04:00
dbca2b087d
Made 'constants' variable public
2024-05-02 14:27:11 -04:00
42a4e63061
Merge branch 'lammps:develop' into ml-uf3
2024-04-17 16:45:33 -04:00
3310180a9f
Fixed trailing whitespaces
2024-04-17 16:45:05 -04:00
6836bca5f8
Merge pull request #4139 from akohlmey/eam-warning-bugfix
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Later than last minute bugfix in EAM density warning for OPENMP package
2024-04-17 15:43:23 -04:00
1b88adf73e
move communication for eam/omp warning outside the threaded region. undo for INTEL
2024-04-17 14:37:51 -04:00
8ceb6f096b
Merge pull request #4 from monk-04/ml-uf3
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Updates to pair_uf3- Reading potential from single file, arrays from memory class, MPI to communicate the arrays
2024-04-17 10:51:59 -04:00
18ae98201b
Updated the documentation about UF3 LAMMPS potential file
2024-04-17 10:51:21 -04:00
cf0dc2ac21
Merge pull request #4138 from akohlmey/next_release
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Update version tags and strings for the next feature release
2024-04-17 10:37:35 -04:00
09680a3857
use MPI_SUM instead of MPI_MAX to work around OpenMPI bug on macOS with Apple CPU
2024-04-17 01:03:39 -04:00
db9e8aa43c
last minute fix for https://matsci.org/t/errors-encountered-in-the-pyrolysis-of-organic-polymers-under-reaxff-force-field/54818
2024-04-17 00:57:07 -04:00
d45a00031b
update a couple more pending version strings
2024-04-17 00:41:45 -04:00
e80954a288
Merge branch 'develop' into next_release
2024-04-17 00:38:48 -04:00
3a555c81b6
Merge pull request #4134 from akohlmey/collected-small-changes
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Collected small changes and bugfixes
2024-04-17 00:35:57 -04:00
101a937870
rephrase warning about EAM deansity exceeding tabulated embedding term
2024-04-16 23:02:29 -04:00
7f269c461e
Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into collected-small-changes
2024-04-16 22:49:26 -04:00
94a95b56e6
Merge remote-tracking branch 'github/develop' into collected-small-changes
2024-04-16 22:42:48 -04:00
329d546eea
Merge pull request #4078 from jmgoff/pace-mliap
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Update ML-IAP for ACE support
2024-04-16 22:42:17 -04:00
27266e72c4
Merge pull request #3984 from lammps/general-triclinic
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Add suppport for general triclinic simulation boxes and systems
2024-04-16 21:04:59 -04:00
98eb345615
small tweak
2024-04-16 20:07:30 -04:00
95e4364400
breathe is currently not compatible with sphinx 7.3
2024-04-16 19:59:30 -04:00
fe57f880f0
breathe is currently not compatible with sphinx 7.3
2024-04-16 19:53:49 -04:00
124516097c
breathe is currently not compatible with sphinx 7.3
2024-04-16 19:53:00 -04:00
9aceecdfa4
breathe is currently not compatible with sphinx 7.3
2024-04-16 19:51:01 -04:00
88f2ca643b
update version tags for feature release
2024-04-16 19:47:12 -04:00
89d98786ec
small doc formatting and spelling fixes
2024-04-16 19:33:14 -04:00
c855e44d0e
small doc fixes
2024-04-16 19:26:51 -04:00
49b5361088
Update labelmap.rst
2024-04-16 00:24:25 -04:00
a810f1eca8
Update Howto_type_labels.rst
2024-04-16 00:20:18 -04:00
28620a6631
propagate changes to other EAM implementations
2024-04-15 21:04:57 -04:00
8dd1d12a73
apply clang-format and whitespace cleanup
2024-04-15 21:04:22 -04:00
16e5fce31e
adjust error messaging for rho[i] > rhomax in EAM
2024-04-15 17:24:47 -06:00
1924a06466
Merge branch 'develop' into collected-small-changes
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# Conflicts:
# python/lammps/pylammps.py
2024-04-15 17:21:38 -04:00
4c1be999fa
Removed reference to std::vector knots and coefficients; commented out getter functions
2024-04-15 15:31:42 -04:00
d468ee8f7d
Updated the code as we are no longer using std::vector for knots and coefficients
2024-04-15 15:22:22 -04:00
de8b1b49a6
Merge pull request #4135 from yuhldr/develop
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pylammps small changes and bugfixes
2024-04-15 14:13:20 -04:00
d34a9bd33e
Merge pull request #4113 from evoyiatzis/restricted-angle
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Restricted squared cosine angle and dihedral potentials
2024-04-15 13:13:11 -04:00
b2fded3933
restore missing line
2024-04-15 11:24:54 -04:00
f6c8bd1178
Updated pair_coeff in unittest to read only one potential file; added Nb.uf3 unified potential file
2024-04-15 10:51:39 -04:00
cf729fc358
Added new constructor functions in uf3_pair_bspline and uf3_triplet_bspline to construct std::vectors of knots and coefficients rom memory block
2024-04-15 10:38:00 -04:00
fcf8500887
Added uf3_read_unified_pot_file() to read single potential file on rank 0 and communicate() to broadcast the data to other ranks
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Added one_ceoff
2024-04-15 10:37:21 -04:00
