af72a957f8
reorder lines, so syntax highlighting does not get messed up
2023-01-06 10:07:05 -05:00
69169031ba
spelling
2023-01-06 00:00:24 -05:00
289d319a6c
drop a few more command prompt characters
2023-01-06 00:00:14 -05:00
8dc7a37ba0
register KOKKOS acceleration for pair style
2023-01-05 23:59:32 -05:00
01d9033e2d
Merge branch 'develop' into collected-small-changes
2023-01-05 23:36:45 -05:00
3bf527d070
Merge pull request #3579 from akohlmey/linalg-in-cpp
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Convert linalg library from Fortran to C++
2023-01-05 21:16:06 -05:00
843cc98531
Merge pull request #3569 from jrgissing/type-labels-bond/react-examples
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Type labels for bond/react examples
2023-01-05 19:22:43 -05:00
821b34de78
Merge pull request #3585 from yury-lysogorskiy/feature/pace-extrapolation-kokkos
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Feature/pace extrapolation kokkos
2023-01-05 19:15:49 -05:00
e40ef346fe
Merge pull request #3573 from akohlmey/angle-write
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Implement angle_write and dihedral_write commands
2023-01-05 17:32:38 -05:00
c8a33aefd4
add versionadded tag
2023-01-05 08:49:35 -05:00
67c50e4d4f
call macOS consistently macOS
2023-01-05 08:33:08 -05:00
6104b2241f
add note about how to add OpenMP support to Xcode on macOS
2023-01-05 08:32:30 -05:00
3df61dac6f
Build of the manual now uses venv instead of virtualenv which is bundled with python 3
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macOS now includes python3
2023-01-05 08:32:08 -05:00
e7ab2bc97d
add logic to rerun command to trigger dumps on expected steps or time
2023-01-05 04:06:11 -05:00
8cfb6680e0
enforce consisten eigenvector signs for ML-POD parameter coefficients
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This also updates the bundled coeffs file and reference outputs.
2023-01-04 15:31:03 -05:00
a538cc93b7
programming style
2023-01-04 09:19:08 -05:00
20b6355888
refactor fix_pair.h/cpp: extract method "query_pstyle" and call it also in void FixPair::init()
2023-01-04 15:00:03 +01:00
501a5a7090
Print warning about unsorted custom dumps without atom IDs. Explain in manual.
2023-01-04 08:42:43 -05:00
5cbe303af4
Merge branch 'develop' into collected-small-changes
2023-01-04 07:28:03 -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
2e74813155
grammar
2023-01-04 05:43:40 -05:00
e902b7a8f1
Merge pull request #3575 from akohlmey/dpd-exclusions
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Correct handling of random force with exclusions in DPD pair styles
2023-01-03 17:28:24 -05:00
0522c33288
Merge pull request #3572 from hammondkd/fortran2_updates
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Mark Fortran2 library interface as obsolescent, remove Fortran 77 one.
2023-01-03 15:04:36 -05:00
83f4dd0ff3
make consistent
2023-01-03 14:19:34 -05:00
dac37938f8
update suffix handling to be consistent (also with pending fix pair changes)
2023-01-03 14:16:50 -05:00
bcb5285ef9
update / correct suffix handling in fix pair
2023-01-03 14:15:12 -05:00
e8b4001bdd
add versionadded tag
2023-01-03 13:28:19 -05:00
a3572b61d8
Small cleanup
2023-01-03 10:09:47 -07:00
d9abc3fcc0
update CUDA Toolkit / GPU compatibility lists and GPU package compilation settings
2023-01-03 11:56:44 -05:00
295d8a6903
fix_pair.cpp: respect lmp->suffix when looking for pair_style name match
2023-01-03 15:58:34 +01:00
cfbc2d8894
update pair_pace.rst
2023-01-03 14:48:25 +01:00
4d50109731
add check that LINEAR ASI must be used
2023-01-03 14:43:46 +01:00
e033cebcdd
update lammps-user-pace version and checksum
2023-01-03 14:30:04 +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
396d577f40
port DPD exclusions corrections to GPU package
2023-01-02 12:04:10 -05:00
37b3ba827f
propagate DPD exclusion changes to INTEL and KOKKOS packages
2023-01-02 11:33:08 -05:00
8fb1193a0b
Merge branch 'develop' into dpd-exclusions
2023-01-02 10:20:03 -05:00
6565056424
WIP: add pair_pace_extrapolation_kokkos.cpp/h
2023-01-02 12:21:00 +01:00
70f47e817a
add unit tests for fix deform and fix nvt with options
2023-01-01 12:31:21 -05:00
57790ef35f
remove fortran sources and update README with pointer to the conversion package
2022-12-31 16:59:25 -05:00
f84b64bc86
Merge pull request #3581 from rezarastak/patch-1
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Use correct RST heading syntax
2022-12-31 15:52:14 -05:00
251f9d7778
make consistent with other doc files
2022-12-31 15:12:29 -05:00
d2f3c474dd
Use correct RST heading syntax
2022-12-31 07:52:57 -05:00
4a327649b5
fix a few entries, update links and tweak to reduce the table width
2022-12-30 10:12:05 -05:00
c6b73dc710
whitespace
2022-12-30 09:53:48 -05:00
09d743b8f1
update lammps theme base theme from read-the-docs version 1.0.0 to 1.1.1
2022-12-30 09:47:50 -05:00
be8d15a728
change the generated cannonical URL to always point to the current version docs
2022-12-30 09:46:10 -05:00
33711ac36e
make code-block formatting more consistent and align with documented conventions
2022-12-30 06:46:09 -05:00
