6f6adc05ce
reassign error URL numbers to match list in pull request
2025-01-31 17:49:24 -05:00
4e582993c4
use simpler std::string concatenation instead of implicit fmt::format() processing
2025-01-31 16:07:39 -05:00
8c2bbc1608
add error URLs for molecule files
2025-01-31 15:57:53 -05:00
1d56981bb1
reassign error URL numbers to match list in pull request
2025-01-31 15:15:10 -05:00
c5f287d747
Merge pull request #4453 from akohlmey/partial-error-explanations
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Partial error explanation changes
2025-01-31 14:37:19 -05:00
72eb284f76
remove whitespace from region_plane.cpp
2025-01-31 17:22:15 +02:00
1057882126
Include variables in region_plane.h
2025-01-31 17:14:49 +02:00
0b1ef95562
Update methods in region_plane.cpp
2025-01-31 17:11:22 +02:00
ac21f24013
update fix ave/correlate for new error message features
2025-01-31 07:32:05 -05:00
2ea86efe67
simplify custom format processing
2025-01-31 07:22:22 -05:00
1df1b3e2fc
Merge branch 'develop' into patch-2
2025-01-31 12:22:18 +02:00
4cfa2e4ed9
update fix ave/atom and fix ave/chunk to have errors with position indicator
2025-01-31 04:33:24 -05:00
2c7bd41b7b
make error commands more explicit
2025-01-31 04:32:38 -05:00
3f952f53ce
avoid segfault without expanded arguments
2025-01-31 04:04:52 -05:00
0c28dfad44
simplify
2025-01-31 04:04:13 -05:00
42e379a8de
Merge remote-tracking branch 'github/develop' into add-error-explanations
2025-01-31 03:23:51 -05:00
ea1607f1d8
Merge pull request #4445 from stanmoore1/small_fixes
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Collected small changes and fixes
2025-01-31 00:42:12 -05:00
ed627579f6
Adding bpm/plastic demo, fixing mistake in poisson example
2025-01-30 16:44:11 -07:00
6d997258e7
Merge branch 'small_fixes' of github.com:stanmoore1/lammps into small_fixes
2025-01-30 15:25:13 -08:00
9bb56d10b3
Move typedef unused for GPUs inside directive to prevent compiler warning
2025-01-30 15:25:05 -08:00
2099dabb49
Remove unused code
2025-01-30 15:16:30 -08:00
72542c1619
python: numpy wrapper returns None in error cases
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lammps.numpy wrapper functions will now return None in error cases instead of
throwing exception with NULL pointer access errors. If nelem or dimension is zero
it will return an empty numpy array with the correct shape.
2025-01-30 16:00:01 -07:00
030ad0d5af
set version string to 4Feb2025
2025-01-30 17:22:28 -05:00
33c4ce8929
Adding auxetic/incompressible bpm demo
2025-01-30 14:54:59 -07:00
aa9b2b415f
remove sometimes misleading and often confusing warning
2025-01-30 16:20:29 -05:00
b98797ec2c
Merge remote-tracking branch 'github/develop' into small_fixes
2025-01-30 16:19:38 -05:00
c2dd04b991
replace non-ASCII chars with ASCII equivalents
2025-01-30 16:05:08 -05:00
1d286f194e
Fix bug in compute_stress_cartesian with periodic boundary conditions
2025-01-30 12:46:34 -08:00
48893236ec
Merge pull request #4380 from rbberger/python_computes
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Python and library API changes for computes
2025-01-30 14:21:25 -05:00
75b33ac436
Merge pull request #4443 from jrgissing/reaxff/species-issues
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Reaxff/species issues
2025-01-30 14:20:01 -05:00
dda72fee76
Drafting bpm/plastic doc page
2025-01-30 11:42:26 -07:00
080df8cf74
BPM plastic citation info
2025-01-30 11:22:06 -07:00
60c4cc08e9
Merge pull request #4448 from Becksteinlab/imdv3-fix
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Fix broken IMDv3 `unwrap` option logic
2025-01-30 12:53:39 -05:00
4e3a41dc25
Merge pull request #4446 from jtclemm/small-patches
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Miscellaneous small patches
2025-01-30 12:51:50 -05:00
c9241aa2be
Merge pull request #4447 from akohlmey/recover-failed-tests
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Updates to recover failed post-merge tests
2025-01-30 12:16:06 -05:00
ec0c8cc847
Documented the primitive estimator in the rst file.
2025-01-30 16:06:21 +02:00
feafce74b3
Minor changes and documentations of the primitive estimator for bosons
2025-01-30 15:04:48 +02:00
5882ec9370
Minor cleaning of bosonic_exchange.cpp
2025-01-30 11:32:11 +02:00
363309a7d8
add tip for addressing memory management issues with ReaxFF
2025-01-30 03:57:30 -05:00
444c6d78f7
consistently use a :class: qualifier for admonitions
2025-01-30 03:54:26 -05:00
7fe3da56a0
Added an assert for get_interior_bead_spring_energy if called from the first bead.
2025-01-30 10:09:10 +02:00
2b0a6419b7
add missing doc section for fix python/invoke
2025-01-29 23:57:44 -07:00
31720b2741
add missing init function to fix python/invoke
2025-01-29 23:53:23 -07:00
48f749fbdd
exact copy of v2 unwrap logic
2025-01-29 23:16:44 -07:00
6685524fdb
correctly apply environment variables
2025-01-29 23:39:30 -05:00
da1bbec0be
set lmp pointer to NULL after delete to avoid using it or deleting it a second time
2025-01-29 23:32:52 -05:00
06bdb7b637
refactor catching exceptions during LAMMPS initialization
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this will avoid the nasty segfaults with "cannot have multiple stdout capturers"
instead it will catch and display any exception thrown during init.
2025-01-29 23:09:48 -05:00
29891e06c0
correct dependency for efield/lepton tests
2025-01-29 20:52:34 -05:00
81e10bdd53
unused variable
2025-01-29 20:20:19 -05:00
4df3dead69
silence warning
2025-01-29 20:16:34 -05:00
