570c9d190f
sync to release version
2024-08-29 20:47:52 -04:00
b5e21701ee
Merge branch 'release' into stable
...
# Conflicts:
# src/OPENMP/npair_halffull_newton_trim_omp.cpp
# tools/lammps-shell/lammps-shell.cpp
2024-08-29 20:35:00 -04:00
0cb72423b8
Merge pull request #4177 from lammps/maintenance
...
Fourth Set of Collected Bug Fixes and Maintenance Updates for 2 August 2023 Stable release
2024-08-28 17:22:37 -04:00
8fc48ad374
backport support for building PLUMED as plugin
2024-08-28 16:14:22 -04:00
6fbb96140f
avoid INTEL package compilation failure with upcoming Intel compiler releases
2024-08-22 17:42:14 -04:00
c00326debc
backport grid fixes from upstream
2024-08-21 23:53:13 -04:00
112f311591
throw error when trying to use neigh_modify exclude with dynamic groups
2024-08-21 10:34:46 -04:00
f3be84a22b
fix issues spotted by valgrind
2024-08-20 09:31:03 -04:00
307a5b9592
fix bug causing memory corruption and clean up lmp_f2c.h header
2024-08-18 23:48:47 -04:00
14d9e2b722
not using sphinx-design
2024-08-16 18:06:24 -04:00
78fe9585a4
populate dump style index by moving commands off of commands_list.rst
2024-08-16 17:58:55 -04:00
f0f8b49afb
distribute additional LaTeX files for better looking manual
2024-08-16 17:57:48 -04:00
d0cfe2d00f
fix LATBOLTZ example
2024-08-16 17:53:59 -04:00
b1654f11c1
fix issues with compute smd/vol and related docs
2024-08-16 17:53:39 -04:00
6573a8d882
fix typo
2024-08-16 17:52:58 -04:00
aa68d6aacd
modernize access to fixes and flag incompatible wall fixes
2024-08-16 17:52:12 -04:00
bdc08a99fe
backport fix STORE/GLOBAL bugfix PR #4270
2024-08-10 10:23:45 -04:00
fc6fe9e740
add missing header
2024-08-09 21:16:34 -04:00
e2fede9076
sync write_dump with upstream to avoid issues.
2024-08-09 21:07:03 -04:00
48cde7c566
whitespace
2024-08-08 21:47:26 -04:00
14583e5fb6
backport improved fix from upstream
2024-08-08 21:36:52 -04:00
ab2558db15
improve error handling and reporting for MEAM user parameter file
2024-08-08 21:28:38 -04:00
5fa0c4951a
sync with upstream
2024-08-08 21:28:27 -04:00
f8a0e1524e
enforce initialization
2024-08-01 22:12:40 -04:00
592bd770a8
flag as update 4
2024-08-01 10:52:46 -04:00
13c56473a2
make sure a dump with ID WRITE_DUMP does not exist (e.g. as a leftover from a previous crash)
2024-08-01 10:16:25 -04:00
3d7088a9d9
make LAMMPS python module compatible with mpi4py 4.x.x
2024-08-01 03:46:20 -04:00
2f6567ad76
Fix reading empty type label string in restart
2024-07-31 10:16:19 -04:00
910bb4e111
sphinx 7.4.x is the last series with compatbility for current breath
2024-07-30 22:29:34 -04:00
6e7e2b7aee
backport ValueTokenizer improvements from upstream
2024-07-30 16:43:46 -04:00
bdbb391364
add Neighbor::get_xhold() required by fix ipi bugfixes
2024-07-27 00:42:45 -04:00
ea67e3104d
backport bugfixes for fix ipi from development branch
2024-07-26 23:35:14 -04:00
6c94fb5eea
Backport of PR #4243 by @jtclemm which fixes issue #3831
2024-07-26 18:41:20 -04:00
84bfbe7936
make compatible with old and new style headers and make more specific
2024-07-25 17:05:52 -04:00
891e97ecf5
cosmetic
2024-07-25 17:00:35 -04:00
1fa18a45a8
re-align ReaxFF OpenMP version of ValidateLists with serial version
2024-07-25 08:46:39 -04:00
9a60dbbf31
apply version tag
2024-07-24 09:35:12 -04:00
92d07ceba4
Backport of commit 8bba2d12ec : Fix bug in GPU/CPU overlap
2024-07-24 08:28:17 -04:00
fe90838843
fix typo in comment
2024-07-23 19:03:58 -04:00
2d0aa2daf5
backport of occasional neighbor list rebuilt bugfix
2024-07-23 05:44:42 -04:00
696c2d15da
warn about problematic compiler versions and C++ standard combinations
2024-07-15 18:24:20 -04:00
b570782d5e
bugfix for unittest/fortran/wrap_configuration.cpp
2024-07-15 17:45:49 -04:00
88cd314dc9
only print fix reaxff/bonds output during setup the first time
2024-07-15 06:58:50 -04:00
7e51d1e049
fix compilation issue with latest QUIP/libAtoms code
2024-07-15 06:48:54 -04:00
d8c4115b86
update test since we have now one invocation also during setup
2024-07-11 15:03:10 -04:00
baa3c8e98c
only call post_force() if it was selected as callback.
2024-07-11 15:03:02 -04:00
1a258d4349
The post_force callback should also be called during "setup"
2024-07-11 13:40:35 -04:00
87bbd70fd2
ensure atom map is reset by fix pour and fix deposit
2024-07-03 00:39:21 -04:00
850e4d14cd
must use the "roots" communicator only on world->me == 0
...
Thanks to @joshuakempfert. See issue #4210
2024-06-28 14:19:31 -04:00
0717019b2d
remove INTEL package from cross-compiler config.
...
It doesn't do much goos since we're not using an Intel compiler
and we are running out of capacity for auto-exported symbols
for the LAMMPS shared library (limited to 65k).
2024-06-27 06:27:25 -04:00
0c7720843b
Make sure CMAKE_INSTALL_FULL_LIBDIR is defined when using it
2024-06-22 23:29:30 -04:00
4c18b2fe99
use suitable technical term
2024-06-22 14:26:07 -04:00
1d7b0b730f
avoid segfault in fix shake/rattle when timestep is changed before run
2024-06-22 14:20:38 -04:00
2946087b45
avoid access to uninitialized step_respa pointer in Nose-Hoover fixes
2024-06-22 04:19:23 -04:00
94b2cd7fc5
don't throw an error when reading QEq parameters from file
2024-06-19 18:27:47 -04:00
dea53be1a5
error out when extracting non-existent QEq paramters from ReaxFF, e.g. when using pair style hybrid
2024-06-18 09:54:00 -04:00
c3c72a3bff
always return initialized data when extracting per-type info
2024-06-18 09:48:54 -04:00
82b86031ef
update fix plumed API version check and add reminder comments to build files
2024-06-17 07:15:15 -04:00
3dda8d752c
avoid segfault trying to delete non-copied style
2024-06-16 01:28:44 -04:00
e5809d8be1
update Plumed support for version 2.8.4 and 2.9.1
2024-06-10 09:58:20 -04:00
9861c93225
add OPENMP support for pair style hybrid/scaled
2024-06-10 08:02:22 -04:00
65b21b8772
must reset "eval_in_progress[]" flags to avoid bogus circular dependency errors
2024-06-03 07:50:16 -04:00
8d8f6c3efd
register build number for Windows 11 24H2
2024-05-30 19:41:42 -04:00
7d2238d7be
install runtime dlls for LAMMPS library only with -DBUILD_SHARED_LIBS=yes
2024-05-20 21:11:22 -04:00
638f6e9551
fix bug with newton_bond off
2024-05-20 21:08:44 -04:00
a6979e5489
support that cmdargs is used multiple times and may be bytearrays directly
2024-05-20 21:08:32 -04:00
411574a39c
Changed alpha_init initialization to avoid infinite loop with 0 starting
...
value.
2024-04-27 02:43:50 -04:00
874f5577d4
Added a vectorstyle variable check for fix_ave_histo.cpp
2024-04-27 02:41:12 -04:00
456449d4ff
downgrade macOS to version 13
2024-04-27 02:40:41 -04:00
22cfd97f46
make pip install packages in virtual environment
2024-04-27 02:40:26 -04:00
453469d6fe
breathe is currently not compatible with sphinx 7.3
...
# Conflicts:
# doc/utils/requirements.txt
2024-04-16 19:52:20 -04:00
e699ced7bd
make PyLammps mass property compatible with per-atom masses.
2024-04-14 18:27:55 -04:00
6baa2f432c
pylammps: fix get atom.mass by atom.type
2024-04-14 18:27:42 -04:00
c114938867
Added symmetrization of cutoff in init_one() and fixed a print
2024-04-04 21:05:03 -04:00
e8294aa207
Backport of PR #4098 from develop
2024-04-04 21:04:19 -04:00
6e32b0cada
Allow compute spin for groups other than all
2024-04-04 20:54:43 -04:00
6243735af4
Simplify output of windows version. If unknown build number just output "Windows Build #####"
2024-04-04 20:54:03 -04:00
5816c0875a
Fix bug in Kokkos when shrink-wrapping with no atoms
2024-04-04 20:53:29 -04:00
a31617ef7b
disable references to cuFFT (which is not yet used)
2024-04-04 20:52:01 -04:00
d5c7da1b0e
fix bug in option arg parsing of fix ave/correlate, also update doc page for fix ave/correlate/long
2024-04-04 20:51:13 -04:00
0b1453f7ea
call alternate minimum image code from @stanmoore1 from fix rigid/small
2024-04-04 20:49:46 -04:00
ba204b3989
alternate fix to PR #4116
2024-04-03 18:07:24 -04:00
fd86bbd982
must always return nfaces=0 for less than 3 vertices
2024-04-03 15:08:59 -04:00
020a4f6ee7
update and refactor xdr support and update its license
2024-03-31 21:49:48 -04:00
36b9d93b52
fix memory leaks in lammps_gather*concat() functions of the library interface
2024-03-19 12:04:40 -04:00
cbe2266e40
update electron radius velocities and radii in EFF NH fixes analog to fix nve/eff
2024-03-18 23:54:03 -04:00
fb10881636
fix bug in f2c string conversion detected by bound checking
2024-03-18 10:28:18 -04:00
dcbb09f321
improved revision of write_dump output frequency setting for 64-bit timesteps
2024-03-06 11:14:19 -05:00
b00cb7e6bd
add missing symlink
2024-03-04 11:47:16 -05:00
edfe752b2a
try a different workaround for "fix not computed at compatible time" with write_dump
2024-03-03 23:58:47 -05:00
6d28d53d60
fix missing thread initialization exposed by LAMMPS-GUI
2024-03-03 18:36:38 -05:00
9976d58b34
flag branch as maintenance version again
2024-03-02 15:14:08 -05:00
46265e36ce
Merge pull request #4044 from lammps/maintenance
...
Third Set of Collected Bug Fixes and Maintenance Updates for 2 August 2023 Stable release
2024-03-02 15:11:27 -05:00
2a8d16ee4b
update MS-MEAM examples
2024-03-01 18:56:43 -05:00
54035fba79
improve error messages for meam/ms
2024-03-01 18:56:16 -05:00
7ac835a12f
Revert "This example needs to be replaced as it is not correct"
...
This reverts commit 688f4f5288
2024-03-01 18:34:13 -05:00
6058fcc37e
Revert "Removing because examples/meam/msmeam removed"
...
This reverts commit 573021b362
2024-03-01 18:34:04 -05:00
ee5ee22b47
Revert "Added comment about not using ialloy with meam/ms"
...
This reverts commit a6c5f3f714
2024-03-01 18:33:30 -05:00
6138369079
Revert "must remove unit test for meam/ms since potentials were removed"
...
This reverts commit 50b8fe9c61
2024-03-01 18:33:01 -05:00
b7820bfd0e
whitespace
2024-03-01 17:22:18 -05:00
50b8fe9c61
must remove unit test for meam/ms since potentials were removed
2024-03-01 17:15:47 -05:00
8fa42612e6
Added override for ialloy default with MS-MEAM
2024-03-01 17:12:33 -05:00
a6c5f3f714
Added comment about not using ialloy with meam/ms
2024-03-01 16:50:56 -05:00
573021b362
Removing because examples/meam/msmeam removed
2024-03-01 16:46:55 -05:00
688f4f5288
This example needs to be replaced as it is not correct
2024-03-01 16:42:13 -05:00
2831b904e9
cosmetic
2024-03-01 07:19:42 -05:00
bff40d2add
flag as update 3
2024-03-01 03:06:19 -05:00
7d2b2ff776
restore correct formatting to meam_force.cpp and port changes to KOKKOS
2024-02-28 17:20:35 -05:00
1d09911bdb
Fixed additional errors with multicomponent systems, making msmeamflag independent of ialloy
2024-02-28 17:20:27 -05:00
e446b17d41
Fixed error in forces that only affects non-zero t1m MS-MEAM models
2024-02-26 09:20:48 -05:00
e7ce03aa0a
fix conversion bug when input is in radians
2024-02-26 07:54:46 -05:00
a9eaa71f8c
make PLUGIN package compatible with static linkage of LAMMPS
2024-02-26 06:59:43 -05:00
6203c18ef0
add cuFFT presence error check to CMake script
2024-02-24 03:41:45 -05:00
a7aacd2440
document requirement of per-type masses
2024-02-22 04:34:41 -05:00
2178ba2513
a few more corrections
2024-02-21 21:04:00 -05:00
8277218cbb
correct output
2024-02-21 20:52:27 -05:00
13d7178f95
monte carlo insertions require per-type masses
2024-02-21 20:46:52 -05:00
1255772864
use a more "CMake" way to link to cuFFT with check in CMake config run
2024-02-21 10:49:55 -05:00
0878fca16e
add detection for CrayClang to the OpenMP compatibility check
2024-02-13 11:09:53 -05:00
147ad3c67c
avoid installing libraries and headers from downloaded external libraries
2024-02-09 13:45:52 -05:00
05e4dded0f
fix bug with assigning molecule IDs in parallel
2024-02-09 11:08:21 -05:00
5739203ad3
small optimization and portability to Solaris/OpenIndiana
2024-02-07 23:01:47 -05:00
3c232ce6a6
ensure that the "timeremain" thermo keyword never reports a negative remaining time
2024-02-02 12:06:25 -05:00
f24ced3bb6
fix uninitialized data bug when using a child class
2024-02-01 20:15:29 -05:00
d8b74e907e
add workaround for Cray's Clang based compiler to compile fmtlib
2024-02-01 15:34:24 -05:00
039161112b
fix issues with reading and writing data files for systems without atom IDs
2024-01-31 20:32:41 -05:00
522608b59e
make compiling QUIP library more reliable
...
- replace any -std=f* flags when using GNU fortran with -std=gnu
- cancel parallel make and require serial compile to avoid race condition accessing modules
- increase maximum allowed size for arrays on the stack 100 times
2024-01-26 17:32:14 -05:00
24e65b618b
update external MDI library to version 1.4.26
2024-01-23 21:33:32 -05:00
e22cea04e2
replace references to fix ave/spatial with correct equivalents
2024-01-21 12:27:45 -05:00
a70aece450
make sure both NEB class constructors are consistently initialized
2024-01-20 14:49:27 -05:00
92d5772dfa
correctly determine when to create "rootworld" communicator
2024-01-20 10:54:23 -05:00
5f04990bc2
Avoid (harmless) errors when shutting down the GPU.
2024-01-19 00:33:10 -05:00
d9a7365273
fixed indentations and add support for python 3
2024-01-18 14:54:26 -05:00
eaa00c238a
backport fix bond/react bugfixes from upstream PR #3905
2024-01-18 14:50:26 -05:00
20dae33563
Fix bug in some Kokkos fixes' unpack exchange on device
...
# Conflicts:
# src/KOKKOS/fix_spring_self_kokkos.cpp
# src/KOKKOS/fix_spring_self_kokkos.h
2024-01-17 19:33:39 -05:00
9d360af2c5
this limitation no longer applies
2024-01-15 12:16:11 -05:00
cafa9ccec2
backport of 32-bit integer overflow fixes for large molecular systems from develop
2024-01-15 11:16:12 -05:00
9296357851
update unit test data for corrected angle style cosine/periodic
2024-01-12 19:04:03 -05:00
c53afef070
correct factor 2 force error for m=1 in angle style cosine/periodic
2024-01-12 19:03:48 -05:00
7bdac7eafd
Merge branch 'stable' into maintenance
2024-01-12 12:00:40 -05:00
a01a6f3a27
silence compiler warning
2024-01-12 11:58:44 -05:00
bfd15408ba
correct factor 2 force error for m=1 in angle style cosine/periodic
2024-01-12 11:49:31 -05:00
48e0859f0d
improve compatibility of oneapi.cmake preset
2024-01-04 11:22:39 -05:00
66930a4e5c
flag error if using INTEL package kspace styles with run style verlet/split
2023-12-22 13:37:38 -05:00
c434b96a9b
remove cached copy of "layout" since this was not always initialized when used
2023-12-22 11:31:48 -05:00
6d3945d367
gracefully handle reaxff parameter files without hydrogen bond parameters
2023-12-21 16:08:19 -05:00
84443eb114
Backport cmap fixes for compatibility with charmm-gui from develop branch
2023-12-16 23:33:24 -05:00
e37b579237
relax epsilon to be compatible with most recent GCC compilers on Fedora 39
2023-12-16 23:25:23 -05:00
58c2c89d1b
avoid that mliappy is initialized multiple times
2023-12-16 23:20:29 -05:00
023960e7d5
remove ineffective macOS hack
2023-12-14 23:29:59 -05:00
84975f31cb
flag as maintenance branch again
2023-12-14 21:13:56 -05:00
27e8d0f19c
Merge pull request #3933 from lammps/maintenance
...
Second Set of Collected Bug Fixes and Maintenance Updates for 2 August 2023 Stable release
2023-12-14 21:09:30 -05:00
9befd421ca
workaround hack for macOS
2023-12-14 18:07:50 -05:00
b3e54549db
safely copy balance shift dimension string with proper termination
2023-12-14 17:32:20 -05:00
85393862af
fix typos
2023-12-14 16:48:25 -05:00
ac1db251cb
recover compilation
2023-12-14 16:24:22 -05:00
3f48d48eea
add missing dependency
2023-12-14 16:00:10 -05:00
d9804d7590
Fix issues with sorting neigh list by cutoff distance
2023-12-14 15:46:32 -05:00
4128d52e1c
Bugfix: port missed changes from #3846
2023-12-14 15:45:51 -05:00
2d961e76b3
flag update #2 to stable release
2023-12-13 00:32:59 -05:00
016c9ef4b2
Use PyConfig to initialize Python
2023-12-13 00:30:49 -05:00
e69c65431f
silence preprocessor warning from leaking internal define in cython generated code
2023-12-13 00:29:42 -05:00
a40e9222aa
add valgrind suppressions for MPICH on Fedora 39
2023-12-13 00:29:05 -05:00
283e2103e3
update fix adapt/fep from fix adapt. only supports 2-d parameters for pair styles
2023-12-06 14:35:05 -05:00
2808e6fc52
fix typo
2023-12-06 06:58:55 -05:00
c742b20c5a
update Purge.list and avoid redundant checks
2023-12-03 23:27:53 -05:00
530f487dd7
must do region check only when region is active
2023-12-03 11:22:35 -05:00
ba8ca9258b
correct dpi to get proper image scaling in PDF output
2023-12-02 16:35:01 -05:00
cd21f67cc6
avoid copying over terminating null
2023-12-02 16:22:43 -05:00
07257595ff
use r_c consistently
2023-12-01 05:52:49 -05:00
413d485617
recreate compute xrd mesh image with reasonable dpi setting and used PNG format
2023-12-01 01:32:28 -05:00
8759a18437
handle thermo_modify energy yes correctly
2023-11-30 10:33:54 -05:00
f79e9a113f
error out when no per-type masses are set. warn if both per-type and per-atom masses are used.
2023-11-27 07:47:55 -05:00
c1fa89186a
correct fix mvv/* compatibility checks in DPD-MESO package
2023-11-26 10:31:50 -05:00
609f5ec64b
restore using nvcc_wrapper with kokkos-cude.cmake preset
2023-11-25 05:58:05 -05:00
38b79eeb9b
some compilers require a code block to follow OpenMP pragmas, even if empty.
2023-11-24 14:53:53 -05:00
7035249abd
remove redundant code and fix memory leaks
2023-11-24 05:06:53 -05:00
816d74d80c
make compatible with Kokkos 3.7
2023-11-23 14:25:05 -05:00
4926164050
report Kokkos library version and OpenMP standard version
2023-11-23 12:38:59 -05:00
a102d64a95
detect newer OpenMP standard versions
2023-11-23 12:38:46 -05:00
77db8e422a
add check and document that "scale yes" is not supported for scaling atomic parameters with fix adapt/fep
2023-11-23 12:38:27 -05:00
ee0c5dc121
Update CODEOWNERS for cmake
2023-11-21 15:48:40 -05:00
184f5a7f5e
copy intel C++17 compiler hack to Kokkos makefiles
2023-11-21 13:00:09 -05:00
162b9c3ff3
tweak intel compiler makefile for traditional build
2023-11-21 12:59:54 -05:00
4d06a9928f
reduce warnings when compiling with intel classic compilers
2023-11-21 12:58:57 -05:00
938682a751
lower the C++ standard to 14 for some files when compiling with intel classic compiler
2023-11-21 12:58:33 -05:00
00bccbf067
check if creating unix domain socket failed
2023-11-17 03:20:23 -05:00
67085517ff
avoid segfault on command errors in force style unit tests and print error mesage instead
2023-11-16 22:10:15 -05:00
3a2d94822a
throw error for illegal replication values
2023-11-15 08:03:38 -05:00
c272e8f94f
Avoid integer division
2023-11-15 07:35:26 -05:00
7f41eb6d9a
Need force_clear for atom_vec_spin_kokkos
2023-11-15 07:35:12 -05:00
a716df7e59
Fix bug in Kokkos minimize + fix deform
2023-11-15 07:34:57 -05:00
08eae40f9a
backport enforce2d with fix rigid bugfix
2023-11-15 07:10:55 -05:00
b6c031fd03
Update pair_pace_extrapolation.cpp
...
BUGFIX: pair_pace_extrapolation: setup flag aceimpl->ace->compute_projections = true before computing extrapolation grade
2023-11-10 11:51:15 -05:00
990c07a133
bugfix: correctly build argv when using Python interface
2023-11-10 11:47:04 -05:00
4e94e697ec
bugfix: make copy of exename
2023-11-10 11:46:53 -05:00
4526dccaca
Correctly build argv with nullptr at the end
2023-11-10 11:46:40 -05:00
917606e40e
Forces are not modified
2023-11-02 17:46:19 -04:00
acaae8a36f
Fix bug in fix_dt_reset_kokkos
2023-11-02 17:46:10 -04:00
28803ee78d
add code to avoid deadlock
2023-11-02 02:17:23 -04:00
dd498fcbf8
add comm of ghost atom coords to compute cluster/atom and aggregate/atom
2023-11-02 02:16:42 -04:00
0f8af20d0b
limit the maximum number of iterations so the LAMMPS simulation will not stall
2023-10-27 20:33:44 -04:00
00ef4ca3f6
fix bug in not listing all not compiled-in styles
2023-10-27 11:10:31 -04:00
50fbe61616
Backport of PR #3954 to stable release
2023-10-26 20:43:59 -04:00
854c6d93e2
more checks for misformatted ReST roles
2023-10-26 05:07:45 -04:00
e8e2c5f986
Fix harmless compiler warnings
2023-10-24 17:23:42 -04:00
cff21ce808
improve help and error messages
2023-10-24 10:41:10 -04:00
97c4875a08
add sanity check on path to LAMMPS python package folder
2023-10-24 10:41:01 -04:00
c9aedf9df8
make sure liblinalg is built before linking phana
2023-10-23 14:58:04 -04:00
723dc17d80
must initialize deleted pointers to null since the following commands may fail
2023-10-23 07:35:10 -04:00
c90f874a0d
avoid invalid escape warnings for regexp expressions with python 3.12
2023-10-22 20:01:55 -04:00
4ed5243d9b
add the missing dividing by np in compute t_prim
2023-10-21 14:58:46 -04:00
71c7d143b7
fix logic bug
2023-10-20 07:01:48 -04:00
e944140ff2
whitespace
2023-10-19 15:29:45 -04:00
b54545d1a4
Fix bug in Kokkos SNAP on GPUs
2023-10-19 15:29:33 -04:00
fc7119982b
whitespace
2023-10-19 12:53:13 -04:00
9e45df19c1
Barostat fix - see lammps PR 879 and 942
2023-10-19 12:25:24 -04:00
8bfec75568
Add more error checks to Kokkos minimize
2023-10-19 10:11:42 -04:00
0f948e98f2
quote strings with special characters in keyword lists
2023-10-19 10:11:29 -04:00
b9ce258935
Revert "make sure itag is initialized"
...
This reverts commit 058f87e019
2023-10-18 09:32:44 -04:00
058f87e019
make sure itag is initialized
2023-10-18 09:24:31 -04:00
6c2e469f5d
copy-and-paste bugfix from @stanmoore1
2023-10-17 19:40:09 -04:00
810e3e5fa5
Fix issues with trim lists
2023-10-16 13:57:28 -04:00
a5374997d2
Revert "avoid issue with neighbor list trimming when used as a hybrid substyle"
...
This reverts commit 23691d4336
2023-10-16 13:55:53 -04:00
e65ed32ecd
Revert "disable neighbor list trimming by default for REBO pair styles for now"
...
This reverts commit 2ba7059c00
2023-10-16 13:55:52 -04:00
d326327bd7
Revert "disable neighbor list trimming for all other pair styles requesting neighbors of ghosts"
...
This reverts commit aa1c901f94
2023-10-16 13:55:48 -04:00
aa1c901f94
disable neighbor list trimming for all other pair styles requesting neighbors of ghosts
2023-10-16 00:02:10 -04:00
2ba7059c00
disable neighbor list trimming by default for REBO pair styles for now
2023-10-15 23:44:57 -04:00
23691d4336
avoid issue with neighbor list trimming when used as a hybrid substyle
2023-10-15 23:44:34 -04:00
78adc1727a
backport KOKKOS package fixes from PR #3930 by @stanmoore1
2023-10-13 16:32:36 -04:00
9def610c08
update PACE library
2023-10-13 16:31:09 -04:00
a939e93a08
must re-initialized threads also for neigbor lists
2023-10-11 17:42:33 -04:00
308207d5f9
fix cut-n-paste error
2023-10-05 13:16:47 -04:00
75d0d9be1d
Fixes #3925 in region_ellipsoid.cpp
2023-10-04 10:56:13 -04:00
2f71bc7886
step LAMMPS GUI patch level number to indicate included bugfixes
2023-10-04 08:55:07 -04:00
ddbdaaafdc
make threads handling consistent. address issue that threads could not be increased
2023-10-04 08:46:01 -04:00
8946995199
enforce threads are reset properly for /omp styles
2023-10-04 08:39:58 -04:00
d567fdae97
fix delete / delete[] mismatch
2023-10-04 08:37:53 -04:00
ed9bfb433f
avoid segfaults when accessing lammps_last_thermo()
2023-10-04 08:35:42 -04:00
f8493ed805
Recognize Windows 11 23H2
2023-09-27 18:03:09 -04:00
f3beb206c9
support old ReaxFF force field files without ovcorr entry in bonds section
2023-09-27 00:06:15 -04:00
b5480e4e1b
must also update CWD when *saving* a file, not only when loading
2023-09-25 08:55:22 -04:00
f634b25e31
apply clang-format
2023-09-25 08:11:55 -04:00
b21db641d9
check for compatible LAMMPS version when creating LAMMPS instance
...
This check must be done at runtime, since the LAMMPS shared library
may have been loaded dynamically and thus required library functions
may not be present or missing features with too only a LAMMPS version.
2023-09-25 08:08:00 -04:00
6ba94d1619
flag as maintenance branch again
2023-09-23 12:55:10 -04:00
ce756540e8
recognize STL files starting with "solid binary" as binary files
2023-09-22 08:04:25 -04:00
bb462b9ea3
plug memory leak
2023-09-22 08:04:18 -04:00
63eda98779
we don't need a lattice for creating atoms from a STL mesh
2023-09-22 08:04:09 -04:00
0ca72bb58e
silence uninitialized access valgrind warning
2023-09-21 07:33:24 -04:00
a6bcf507e1
flag version as update 1
2023-09-19 14:37:13 -04:00
a1621a7229
Apply fix for hipfft paths in ROCm >= 6.0
2023-09-19 10:45:21 -04:00
62d41c6afb
fix cut-n-paste issue
2023-09-14 00:29:00 -04:00
5480d25e36
add missing newline
2023-09-13 16:35:10 -04:00
a4145ec852
reorder to have sections in alphabetical order again
2023-09-13 16:34:11 -04:00
5b16f15b25
change refereces to lib/smd and smd to lib/machdyn and machdyn
2023-09-13 16:33:55 -04:00
e77aaba3a4
remove dead code
2023-09-13 16:33:33 -04:00
7f08e8d11c
Initialize ADIOS dumps only the first time when
...
used in multiple runs (for custom/adios dump style)
2023-09-13 08:57:14 -04:00
f62b129dec
update docs with settings for building tools with CMake
2023-09-01 18:54:42 -04:00
db967a5bbf
there is no "thermo_extract" tool (anymore)
2023-09-01 18:54:28 -04:00
f20af66312
update some tables and comments for the current state of LAMMPS
2023-09-01 18:54:01 -04:00
01766c7631
Fix bug in MDI energy
2023-09-01 07:33:36 -04:00
7846bb59db
silence compiler warning
2023-08-31 15:25:03 -04:00
c27951cb1f
update unit tests for change in read_restart
2023-08-31 04:45:38 -04:00
4ab82d76ad
make atom_modify map settings in restart file overridable
2023-08-30 23:52:14 -04:00
c6cbc1f965
list manual versions on Manual home page
2023-08-28 15:35:02 -04:00
88e58e9189
fix typo
2023-08-28 13:12:36 -04:00
e14005c443
must initialize typefirst now after recent changes from @dsbolin
2023-08-25 10:19:30 -04:00
9570c2fb50
must use array delete and not scalar delete on char array
2023-08-25 10:05:32 -04:00
180ce5277f
A few bug fixes for fix srd
2023-08-24 12:29:27 -04:00
e81b86e114
clarify the documentation for the extract_atom numpy wrapper
2023-08-23 20:02:51 -04:00
6c6262a637
the MESONT package depends on the MOLECULE package since the last upgrade
2023-08-23 19:04:01 -04:00
062bb88561
fix element mapping bug in pair style hdnnp when used as a hybrid sub-style
2023-08-23 07:21:39 -04:00
cf5b653a9a
Fix bug in Kokkos ReaxFF on GPUs when border comm is on host
2023-08-22 16:48:59 -04:00
c5a5e4a099
more fixes for file and pathnames with blanks
2023-08-21 16:11:03 -04:00
ccab900342
enable/disable VDW mode pushbutton depending on whether valid element info is present
2023-08-21 13:25:41 -04:00
fc400af724
avoid write_dump image failing when not all elements can be recognized
2023-08-21 12:27:30 -04:00
b1ea4d9601
fix write_dump command string so it can handle paths with blanks
2023-08-21 09:08:16 -04:00
2ca3be7b16
workaround for imageviewer GUI glitch on macOS
2023-08-20 19:11:37 -04:00
31b94aa1b0
fix copy-n-paste bug
2023-08-20 00:24:30 -04:00
b1b94980fa
make vdwfactor consistent and speed up rendering for VDW mode by skipping bonds
2023-08-20 00:12:58 -04:00
770ad34267
speed up SSAO with OpenMP multi-threading, if available
2023-08-19 20:12:33 -04:00
10c523a950
use more consistent way to update checkboxes and labels by assigning names
2023-08-19 17:58:30 -04:00
62ef884564
use more consistent way to update checkboxes by assigning names
2023-08-19 16:44:11 -04:00
b3860a82de
add missing file for embedding icons into windows executable
2023-08-19 15:22:54 -04:00
1deb3d8865
correctly extract local file name from dropped URI
2023-08-19 15:14:08 -04:00
266e519013
consistently use bool for echo and cite flags
2023-08-19 14:13:04 -04:00
fffb86cb02
automatically copy "About LAMMPS" dialog text to clipboard
2023-08-19 09:29:22 -04:00
fcaabe510e
deleted one file too many
2023-08-18 01:56:53 -04:00
a6043d92cb
remove obsolete files
2023-08-18 01:47:29 -04:00
ee16f6503e
update LAMMPS GUI code with PR 3890 content
2023-08-17 22:50:10 -04:00
84168fc84d
use fastest zlib compression settings to reduce serial overhead when writing PNG images
2023-08-17 22:44:41 -04:00
8a5fd08fa1
update documentation for LAMMPS GUI v1.2
2023-08-16 03:42:12 -04:00
8944609419
make dark gray really dark gray
2023-08-16 02:58:56 -04:00
e90478e932
update
2023-08-16 02:42:41 -04:00
52c23785c5
fix error with C++17 in AWPMD package
2023-08-16 02:42:35 -04:00
088ff4ad27
update LAMMPS GUI to version 1.2
2023-08-16 02:38:07 -04:00
e32ae65aa1
add flag used by LAMMPS GUI
2023-08-16 02:24:45 -04:00
a5bf853c35
changes to make example script in ASPHERE/tri run
2023-08-15 23:50:53 -04:00
b0a1b58c68
update clang-format detection for compatibility with Debian
2023-08-14 18:49:39 -04:00
bdaf3c64a6
silence warning about a setting that was added to silence warnings
2023-08-14 12:06:09 -04:00
ccc478ad96
flag if we are cross-compiling
2023-08-14 11:55:40 -04:00
fadb210052
clean up all created files
2023-08-14 11:54:56 -04:00
c105a187d9
fix duplicate implicit reference
...
# Conflicts:
# doc/src/Speed_kokkos.rst
2023-08-14 11:54:22 -04:00
d74f86f2cd
indexing bugfix for compute global/atom
2023-08-14 11:50:23 -04:00
c5b35970dc
disable *all* MPI-IO related testing
2023-08-14 11:50:12 -04:00
5626836995
disable MPI-IO based restart writing (for now)
2023-08-14 11:50:02 -04:00
53111f8c0e
bugfix for pair style dpd/gpu from Trung
2023-08-14 11:47:49 -04:00
e0ca512f50
avoid legacy compilation failures on recent ubuntu machines that only have python3-config
2023-08-14 11:40:26 -04:00
e87bad43f9
flag maintenance branch
2023-08-03 14:26:47 -04:00
27d065a682
sync with develop
2023-08-03 11:33:14 -04:00
f1dd7f1415
Merge tag 'patch_2Aug2023' into maintenance
...
LAMMPS feature release 2 August 2023
2023-08-03 11:14:29 -04:00
59e8b9370f
plug memory leak in FixNHIntel class
2023-04-24 20:58:33 -04:00
39fa2021e2
avoid 32-bit integer overflow when allocating memory for neighbor list copy
2023-04-24 20:45:49 -04:00
83f492a195
must initialize vest_temp to null to avoid segfaults
2023-04-24 20:44:44 -04:00
933457acbe
Templated functions calling math libraries should use type-aware calls
2023-04-24 19:55:39 -04:00
06f4099566
Vector masking is part of AVX512, not limited to Intel compiler
2023-04-24 19:54:19 -04:00
5624a78b17
Fix uninitialized memebr
2023-04-24 19:53:57 -04:00
47e875142f
update version string
2023-04-22 18:37:52 -04:00
62c844d5ac
update version string for stable release update
2023-04-22 14:56:44 -04:00
263b6d4d6f
compilation fix for Fedora 38 from upstream
2023-04-22 14:32:11 -04:00
4acca38a65
remove text that only applies to newer LAMMPS versions
2023-04-22 12:19:37 -04:00
4cf642b526
correct docs for fix edpd/source and fix tdpd/source
2023-04-22 12:12:38 -04:00
52fc8f05ee
update CMake script for PLUMED package to support cross-compilation to Windows
2023-04-10 09:23:19 -04:00
047df9aa9e
mark as maintenance branch version
2023-03-31 09:52:58 -04:00
fb3bd20dff
update fmtlib to version 9.1.0 to avoid compilation issues with PGI/NVHPC compilers
2023-03-23 18:34:42 -04:00
c7d62c4709
fix ids once bug in compute chunk/atom
2023-03-22 22:21:13 -04:00
b18008c58d
add useful comments
2023-03-22 22:18:29 -04:00
9469321e3d
Fixed bug in fep tools
2023-03-22 22:18:04 -04:00
a4a9efeefc
Fixed bug in fep tools
2023-03-22 22:17:55 -04:00
70744f10e0
backport fix property/atom bugfix for KOKKOS
2023-03-22 22:17:10 -04:00
9bea55bd77
update fix mscg example
2023-03-16 14:55:20 -04:00
73525b3bbc
Download the latest MSCG snapshot to address bug in library.
2023-03-16 14:55:05 -04:00
9cf67699cc
include fixes and updates from upstream
2023-03-16 12:44:18 -04:00
666fe4cfbe
fix two bugs in the ndx2group command
2023-03-16 12:35:53 -04:00
ed7bd50500
must recompile main.o when MDI package is installed/uninstalled
2023-03-12 22:31:06 -04:00
d241e26d03
allow dynamic groups with fix oneway
2023-02-25 12:03:40 -05:00
73e7163ed6
don't store topology information with ghost atoms. they will be ignored.
2023-02-24 22:56:17 -05:00
5a5a86684a
Fix the adios2::ADIOS constructor calls that were deprecated in adios 2.8 and removed in 2.9. The fix is backward compatible with older adios2 versions as well.
2023-02-23 15:39:01 -05:00
ae3f57e89a
fix bug in fix wall/morse that was computing forces incorrectly
2023-02-23 15:38:20 -05:00
fff7b2a859
update unit test for correct fix wall/morse
2023-02-23 15:37:58 -05:00
83ba1c9d20
Merge pull request #3645 from akohlmey/more-backports-to-stable
...
More backports of fixes to stable release
2023-02-17 16:27:13 -05:00
ce10614cab
backport region check move to init() function for fix gcmc and fix widom
2023-02-17 12:44:58 -05:00
facbeac052
move definition of MAXBIGINT_DOUBLE to variable.cpp
2023-02-17 12:29:17 -05:00
188ee5af15
use MAXBIGINT_DOUBLE which does not overflow when casting back to bigint
2023-02-12 04:08:11 -05:00
f176b8b14c
consistently support special_bonds settings in pair style gauss
2023-02-10 05:09:58 -05:00
2396b2feea
Fixed bugs with gauss/gpu in bonded systems, including factor_lj in forces and energies
2023-02-10 05:02:43 -05:00
4399c1b6c1
Merge pull request #3593 from akohlmey/maintenance-2022-06-23
...
Third round of maintenance fixes and backports for the stable release
2023-02-09 22:53:11 -05:00
fd046c8fd8
Merge branch 'maintenance' into maintenance-2022-06-23
2023-02-09 20:17:06 -05:00
09b7694601
Merge pull request #3595 from akohlmey/maintenance-many-files
...
Additional non-functional maintenance changes for the stable version
2023-02-09 20:09:28 -05:00
df20503434
make fallback url function available to plugin compilations
2023-02-09 08:14:23 -05:00
f4aa24a36a
roll back changes for vec3_scale() and vec3_scaleadd() and use temporary vector
2023-02-08 20:33:38 -05:00
007c04bc97
correct preprocessor logic for non-Linux machines
2023-02-08 16:45:48 -05:00
418d1e16e1
recover compilation of tersoff kernels with CUDA
2023-02-08 11:17:09 -05:00
6471d781d0
recover kernel failure for tersoff with mixed and single precision
2023-02-08 09:14:37 -05:00
97ddc5917c
another OpenCL bugfix attempt from Trung
2023-02-08 08:26:22 -05:00
a95ff20647
swap nvcc default arch from Maxwell to Pascal
...
This is to avoid deprecation warnings with CUDA 11.6 and later
2023-02-07 08:34:01 -05:00
9e0a9e2601
correct logic
2023-02-07 00:00:17 -05:00
8b34d65970
add download fallback handling
2023-02-07 00:00:07 -05:00
0a1c2bcccc
fix failing unit tests with OpenCL
2023-02-06 18:40:07 -05:00
c9442c591c
re-enable new neighbor lists for CUDA 12.0 and later
2023-02-05 03:01:46 -05:00
b7d316031d
nullify freed pointers in list of dump data
2023-02-03 20:39:47 -05:00
361e9f3ea5
avoid illegal memory access in destructor after variables have been deleted
2023-02-03 20:26:42 -05:00
28120793b8
backport PR #3631
2023-02-02 22:21:15 -05:00
f32ce8377e
change default arch in nvcc_wrapper, so it can still run with cuda 12
2023-02-01 11:35:59 -05:00
9021b8bc6a
implement download fallback for traditional make build
2023-02-01 06:53:53 -05:00
838fe3020d
add support for building a static lammps-shell executable with Linux/MUSL
2023-01-31 22:23:41 -05:00
b4d4dcbcbc
simplify
2023-01-31 20:35:18 -05:00
52a892ec46
simplify
2023-01-31 20:32:41 -05:00
0ee3d9da5d
port triclinic region vs box check from fix gcmc to fix widom
2023-01-31 20:29:18 -05:00
50afb292b0
compare region extent with box bounds for triclinic
2023-01-31 20:28:25 -05:00
275ef9da17
update n2p2 lib version for traditional make, too.
2023-01-31 20:28:15 -05:00
b6a87390a3
revert MD5 hash to current value after GitHub reversed its change
2023-01-31 20:28:04 -05:00
72178631c5
update N2P2 library to version 2.2.0
2023-01-31 20:27:57 -05:00
f8859c5fca
implement download fallback URLs pointing to download.lammps.org for CMake
2023-01-31 20:22:06 -05:00
979119a29b
backport fixes to KOKKOS and REAXFF from PR #3621
2023-01-31 20:18:38 -05:00
bc66572275
Fix out of bounds access in pair_vashishta_kokkos with skip list
2023-01-31 20:00:45 -05:00
609231675f
Allow neighbor class to set newton flag in Kokkos neigh list
2023-01-31 19:55:07 -05:00
d9675b5da4
Fix QUIP compilation with Intel compilers.
2023-01-30 08:11:52 -05:00
7d32b4f42a
make Kokkos lib compatible with musl-libc
...
Note: this was adapted from https://github.com/kokkos/kokkos/pull/5678
to be usable without requiring C++17
2023-01-27 12:21:39 -05:00
697e5b15ec
forcibly disable COMPRESS package is zlib is not found
2023-01-27 07:29:25 -05:00
ade0718c11
make compatible to non-glibc Linux
2023-01-27 07:26:23 -05:00
31033ff6e0
must initialize "np" in constructor
2023-01-26 18:34:21 -05:00
9a598ba5a8
backport fix pimd bugfix from develop
2023-01-26 15:59:26 -05:00
ff20448b1d
add image to the cover page of the PDF version of the manual
2023-01-26 11:23:46 -05:00
af5229ba58
swap constexpr back to const
2023-01-26 09:58:26 -05:00
b180200c48
check if variable value is a valid number before converting it
2023-01-26 07:10:50 -05:00
27441cf2ea
update developer contact info in a few more files
2023-01-25 22:24:22 -05:00
db61bf609b
plug memory leaks in couple examples
2023-01-25 21:48:29 -05:00
015fa4cb0a
update embedded docs
2023-01-25 21:44:04 -05:00
62f6f91146
minor typo and rewording
2023-01-25 21:42:37 -05:00
e163b0b1d7
portability improvements for Solaris/OpenIndiana
2023-01-25 21:40:23 -05:00
169a886898
cannot test PYTHON package if it is not installed
2023-01-25 21:37:22 -05:00
cbd276c49d
correct prototype for documentation
2023-01-25 21:32:03 -05:00
183c6c06ff
small tweaks to the "breadcrumbs" part of the theme to avoid double inserting a separation character
2023-01-25 21:28:18 -05:00
93a46da58e
add image to the cover page of the PDF version of the manual
2023-01-25 21:24:27 -05:00
6b6a47bd3c
Small tweaks
2023-01-25 21:21:08 -05:00
4a0a98a0fd
Small bugfixes for Kokkos
2023-01-25 21:20:59 -05:00
369ea4fd26
Add this
2023-01-25 21:17:30 -05:00
d63c002bf5
Use group for Kokkos nvt temp compute
2023-01-25 21:17:22 -05:00
e931d3153b
small improvements from upstream
2023-01-13 17:52:28 -05:00
2913c063d4
whitespace
2023-01-13 14:51:21 -05:00
5606b57646
Update SECURITY.md
...
I found the overlapping meanings of release/update/patch a bit confusing, especially when sometimes referring to a branch name and sometimes used as a general description. So I reworked it, trying to preserve meaning. I deleted the last sentence, because I did not understand it, it may need to be added again.
2023-01-13 11:30:07 -07:00
0fafe34008
import updates to library plugin loader from upstream
2023-01-13 05:21:33 -05:00
a9a1640d67
reorder
2023-01-12 18:28:17 -05:00
812363fb99
lammpsplugin bugfix from Stan
2023-01-12 18:24:04 -05:00
b40e0be1c9
reset to current state of the library interface and remove parts from upstream that have crept in
2023-01-12 12:08:00 -05:00
1be973da07
update from upstream
2023-01-11 22:31:06 -05:00
aca2c52795
update LAMMPS developer contact info
2023-01-11 22:25:25 -05:00
536b2ab7e5
restore accidentally deleted file
2023-01-11 22:16:31 -05:00
ccef293161
remove obsolete comment
2023-01-11 22:11:53 -05:00
4b0de87813
silence compiler warning
2023-01-11 21:59:35 -05:00
fa22aef31b
Fix obscure bug in Kokkos neigh list build
2023-01-11 21:53:16 -05:00
cb7544a615
import modernization from upstream
2023-01-11 21:41:58 -05:00
a9be4906b7
import safer ghost cutoff determination for manybody GPU styles from upstream
2023-01-11 21:41:43 -05:00
6f36d21a04
GPU library updates
2023-01-11 21:34:42 -05:00
c55a15c4dc
make AWPMD compatible with MSVC and c++-linalg on Windows
2023-01-11 21:23:03 -05:00
8f01dad1a9
add tools/tabulate
2023-01-11 21:21:51 -05:00
db6e1aa20d
some more documentation updates
2023-01-11 21:21:03 -05:00
3cee69a077
correct Kokkos device/arch info ouput in CMake summary
2023-01-11 18:15:56 -05:00
69ffe71595
update unit tests for code corrections
2023-01-11 07:45:50 -05:00
16fa033111
fix issues with bundled meam/spline potentials
2023-01-11 06:40:54 -05:00
8e494aa771
updates and bugfixes for liblammpsplugin plugin loader for LAMMPS shared lib
2023-01-11 06:11:46 -05:00
d203cce8b5
documentation updates from upstream
2023-01-11 06:07:19 -05:00
f8de1b1a75
use official API for utils::logmesg(), stricter/consistent checking for integer and floats
2023-01-11 05:54:35 -05:00
de89a25a25
final CMake sync with upstream
2023-01-11 05:03:00 -05:00
f982e95267
update developer info in unittest tree
2023-01-11 01:28:52 -05:00
293d0cdb58
fix typo
2023-01-11 01:26:54 -05:00
011f2651ee
update
2023-01-11 01:26:48 -05:00
a8d3c43a77
update version
2023-01-11 01:26:35 -05:00
c19641f8b3
synchronize CMake scripting with upstream
2023-01-11 01:04:32 -05:00
6596b343ff
sync docs with fire minimizer code features
2023-01-10 21:55:56 -05:00
b6dbb0330c
update list of commands in pygments LAMMPS lexer
2023-01-10 21:55:56 -05:00
0dd138666a
update for accelerated versions
2023-01-10 21:55:56 -05:00
33b9fec150
synchronize sphinx configuration with upstream
2023-01-10 21:55:56 -05:00
32b020a165
Increase communication cutoff for TIP4P pair styles, if needed
...
This avoids error of H atom not found when the O atom is a ghost.
2023-01-10 21:55:56 -05:00
c1db230331
Fix bug in Kokkos ReaxFF on GPUs
2023-01-10 21:55:56 -05:00
254c052ecc
Fix GPU tag issues in other Kokkos styles
2023-01-10 21:55:56 -05:00
8e889dfa7c
offset is not used (by construction of the potential)
2023-01-10 21:55:55 -05:00
5b6a52a646
correct suffix handling with compute fep
2023-01-10 21:55:55 -05:00
55f56deb63
bugfix for minimization with KOKKOS when using fix box/relax
2023-01-10 21:55:55 -05:00
bfe127a720
cosmetic
2023-01-10 21:55:55 -05:00
d95c8911a3
tweak intel compiler settings
2023-01-10 21:55:55 -05:00
0380f9d854
consistently prefix deep_copy() with Kokkos::
2023-01-10 21:55:55 -05:00
71b1d60363
bugfix for gaussian bond/angle styles to avoid premature truncation of potential
2023-01-10 21:55:55 -05:00
8b1f92fabd
better error handling when reading table files
2023-01-10 21:55:55 -05:00
419af0cf28
dead code removal
2023-01-10 21:55:45 -05:00
9030c59932
bugfix for nm/cut argument parsing
2023-01-10 21:55:21 -05:00
ee88078150
bugfix for DPD with exclusions other than 0.0 or 1.0
2023-01-10 21:55:21 -05:00
04451f6072
recover compilation
2023-01-10 21:55:21 -05:00
2364f7f08b
bugfix for incorrect stress tally in dihedral style table
2023-01-10 21:55:21 -05:00
7f82a58f51
auto loop optimizations
2023-01-10 21:55:21 -05:00
1caf074ba1
avoid excess string copy in auto loops
2023-01-10 21:55:20 -05:00
34677f78c2
initialize ADIOS dumps only the first time when used in multiple runs
2023-01-10 21:55:20 -05:00
e095609ac6
update lammps theme base theme from read-the-docs version 1.0.0 to 1.1.1
2023-01-10 21:54:35 -05:00
1122408957
dynamic cast whitespace
2023-01-10 21:53:53 -05:00
5f9b78ca01
update developer reference text
2023-01-10 21:53:09 -05:00
fe138fc75c
add support for building/using the ADIOS package without MPI
...
This needs the ADIOS2 installation being configured accordingly.
2023-01-10 12:38:20 -05:00
31c324ff61
remove references to long obsolete .d dependency files
2023-01-10 12:32:22 -05:00
30564ed8b7
import traditional build system updates and fixes from develop branch
2023-01-10 12:16:59 -05:00
f05bfe45a8
Synchronize GitHub related files and settings with develop branch
2023-01-10 11:50:49 -05:00
88c8b6ec6f
Merge pull request #3460 from akohlmey/maintenance-2022-06-23
...
Second round of maintenance fixes and backports for the stable release
2022-11-03 12:21:59 -04:00
f01e28f574
add missing parts to ELECTRODE package docs for traditional make. sync with upstream.
2022-10-27 16:29:28 -04:00
96627d27b1
add support to detect the BuildID of Windows 10 22H2
2022-10-27 12:56:30 -04:00
b3fc574a6a
use googletest aliased targets consistently
2022-10-26 22:46:31 -04:00
8a3f7560c9
drop special OpenMP flags from presets. Will be detected by FindOpenMP.
2022-10-26 22:46:21 -04:00
8406e92a9a
downgrade KOKKOS OpenMP check to version 3.1
...
need to apply special exception for NVHPC/PGI compilers
2022-10-26 22:46:13 -04:00
3b376b4448
modernize OpenMP detection and check for omp.h in CMake
2022-10-26 22:46:03 -04:00
ca3b7be623
add compatibility to VTK version 9.0 and above
2022-10-24 16:25:25 -04:00
c825c52d2f
update required version
2022-10-23 03:45:57 -04:00
0ea0e4ce59
modernize calls to access the list of fixes in the Modify class
2022-10-23 03:16:26 -04:00
d53d4b4d99
use inline insertion sort for short array
2022-10-23 03:16:13 -04:00
b37cd14dd1
avoid superfluous calls to utils::strdup and improve error messages
2022-10-23 03:15:58 -04:00
a921a6bdc1
silence compiler warning about not copying the final null byte
2022-10-23 03:15:47 -04:00
51a0345941
Update fix_bond_react.rst
2022-10-23 03:15:35 -04:00
8d70960e2d
bond/react: create atoms error check
...
check that post-reaction template has 'Coords' section if it has 'CreateIDs' section
2022-10-23 03:15:12 -04:00
5661703b30
Update pair_threebody_table.cpp
...
Correcting for hard coded ntheta = 79 in the extreme case that theta is exactly equal to 180.0 degrees.
2022-10-23 03:13:50 -04:00
bc30304f72
update plumed package version to 2.8.1
2022-10-22 23:01:47 -04:00
c76da483fb
must bootstrap centos 7 from dockerhub now
2022-10-22 22:59:52 -04:00
036a1e47d2
replace one more suffix
2022-10-22 22:28:35 -04:00
5430c3b592
add workaround for missing links to fortran functions in sphinx output
2022-10-21 19:01:31 -04:00
9b7cb8200c
small sphinx tweaks. require sphinx 5.2 or later.
2022-10-21 19:01:24 -04:00
550eedbb1f
make Linux behavior default for loading Python shared lib
...
This adds portability to platforms like FreeBSD
2022-10-21 15:52:26 -04:00
3a058f278d
Python support in ML-IAP requires NumPy. Check for it if CMake supports it.
2022-10-21 15:50:08 -04:00
0f7f0b5f86
find cythonize executable on recent FreeBSD versions
2022-10-21 11:39:02 -04:00
3de7534b84
try to make more portable (in case this ever gets ported to windows)
2022-10-21 11:38:50 -04:00
7065462faf
add md5sums for plumed 2.7.5 and 2.8.1, update default version to 2.8.1
2022-10-21 11:38:40 -04:00
2e9d8e1ccb
preserve pair/only package setting during clear command
2022-10-19 14:50:27 -04:00
19b84f7cbd
delete atomfile variables when using the clear command
2022-10-19 14:44:10 -04:00
9b7c445a15
include non-buffered flag
2022-10-19 14:44:04 -04:00
91e56444ce
add CMake check that will refuse compilation of unit tests or skip tests
...
This is mainly because the default compilers on RHEL/CentOS 7.x are
not sufficient to compile googletest. Also some Fortran module test
requires a working F90 module and others are more recent Fortran compiler.
2022-10-17 18:12:21 -04:00
9b3c8c36bd
update version
2022-10-14 21:35:16 -04:00
3403520967
Fix issue with KSpace slab correction energy with non-neutral systems
2022-10-11 16:37:45 -04:00
d8f969f1df
update python package requirements for building the manual
2022-09-30 20:18:05 -04:00
3487deccb6
update broken URLs
2022-09-27 08:03:11 -04:00
0926fc627d
step update counter
2022-09-25 09:04:45 -04:00
7999778d94
initialize sllod fixes consistently
2022-09-25 07:02:35 -04:00
b4ef4c1ff2
correct indentation
2022-09-25 07:02:35 -04:00
72b08e4b87
backport dump fixes from develop
2022-09-25 07:02:28 -04:00
faa64a84e8
bugfixes and updates to the DIELECTRIC package from upstream
2022-09-09 19:42:01 -04:00
32b67fff2b
print an error if the filename before '*' is too long for the regex matcher
2022-09-07 21:06:19 -04:00
f3dbf4122d
extend the length to which the regex matcher checks strings to 256 chars.
2022-09-07 20:47:16 -04:00
e25ac786da
must apply bond/angle offsets when determining shake bond/angle types
2022-09-05 10:52:06 -04:00
f30fba0061
support paths with blanks and avoid race condition when updating potentials
2022-09-02 21:33:30 -04:00
03f319604f
recover dump_modify every behavior
2022-08-31 17:26:09 -04:00
0782dab1ec
properly initialize result storage for per-chunk arrays
2022-08-29 13:04:40 -04:00
c43cce54ab
re-initialize neighbor lists at end to clear out the occasional list entry
2022-08-28 11:47:27 -04:00
281a368702
correct pair coeff mixing diagnostic for CLASS2 pair styles
2022-08-28 05:51:38 -04:00
f28d69b429
bugfix for writing data files with atom style dielectric
2022-08-19 16:18:38 -04:00
e674e0c927
correctly handle the case where there are no atoms in the fix group
2022-08-14 03:53:02 -04:00
eebabf99b8
adjust location of local ref targets for recent sphinx versions
2022-08-05 22:09:01 -04:00
23a19f4431
need new CSS hack to hide duplicate headers derived from the navigation bar
2022-08-05 21:46:38 -04:00
d618b0ffc0
Merge pull request #3324 from akohlmey/maintenance-2022-06-23
...
First round of maintenance fixes for the stable release
2022-08-05 16:57:43 -04:00
ffc71b8733
energy is not an array
2022-08-05 08:23:23 -04:00
564df78698
fix typo
2022-08-05 08:22:59 -04:00
8db0b5ca39
fix index copy-n-paste error
2022-08-05 08:22:09 -04:00
79e26fe829
correct bond style bpm/rotational example
2022-08-05 03:24:29 -04:00
523d4b0242
correct issues in fix adapt and fix adapt/fep related to using fix STORE
2022-08-04 10:19:26 -04:00
fe39a3e581
Documentation updates for simulations including dipoles
2022-08-03 16:47:29 -04:00
081cc1f992
clarification on what constituets single, double, and triple quotes.
2022-08-03 01:51:43 -04:00
53c80c2c00
match pow(0,0) = 1.0 behavior in powint()
2022-07-31 18:52:08 -04:00
554b64a147
avoid deprecation warning and update PyPy package requirements
2022-07-30 17:37:35 -04:00
dc08dba592
update embedded search box
2022-07-28 18:58:58 -04:00
0eaa2775cd
document missing call
2022-07-27 22:13:33 -04:00
852673ce41
fix off-by-one bug
2022-07-27 21:44:22 -04:00
8c711e405a
correct make command line example
2022-07-27 08:38:37 -04:00
25b9f95061
add check on extracting elements twice from the library to avoid opaque error later
2022-07-26 15:01:03 -04:00
ee66a6f8c1
correct formatting
2022-07-26 12:34:05 -04:00
b694a5f582
add reference
2022-07-26 12:33:57 -04:00
7ab3fce93f
correct typos
2022-07-26 12:33:48 -04:00
1f9509cb6f
strip off -pendantic-errors flag when compiling with nvcc_wrapper to fix error compiling ML-PACE
2022-07-18 14:00:53 -04:00
cad1d8ece4
correct unit tests for dump local
2022-07-17 12:16:01 -04:00
b709d75f80
add support for dump_modify colname to dump local
2022-07-17 11:52:15 -04:00
5839909061
fix cut-n-paste error and improve error message
2022-07-17 11:46:51 -04:00
30f374de58
clarify
2022-07-16 06:42:19 -04:00
0f9fec05fb
disallow use of variable functions vdisplace(), swiggle(), and cwiggle() with fix dt/reset
2022-07-16 06:42:11 -04:00
972a86f0ec
fix cut-n-paste typo
2022-07-15 19:06:14 -04:00
7338ebfc94
Update Errors_warnings.rst
2022-07-15 12:28:07 -04:00
7132152693
Update Errors_messages.rst
2022-07-15 12:27:57 -04:00
c9925f64f7
cosmetic changes, silence warnings, avoid temporary char buffers
2022-07-15 12:27:48 -04:00
6da523c8b8
very-small-templates bugfix
2022-07-15 12:27:36 -04:00
0522284589
bugfix: specials update corner case
2022-07-15 12:27:26 -04:00
e10a66dabc
allow ramp(x,y) to be used in between runs (returning x) and avoid division by zero on run 0
2022-07-15 05:41:12 -04:00
51dd631a76
Fix bug in vtk dump
2022-07-15 04:29:54 -04:00
d37249787e
work around issues with Intel compilers compiling the GPU package
2022-07-12 00:38:51 -04:00
f44841de69
update unit test
2022-07-07 10:32:47 -04:00
54c5337d2d
apply clang-format
2022-07-07 10:32:32 -04:00
efb0e63bf6
correct force and energy for excluded pairs
2022-07-07 10:32:20 -04:00
13d78c3afa
Update Kokkos version in CMake
2022-07-04 10:49:03 -04:00
f2910b1d9c
Update Kokkos library in LAMMPS to v3.6.1
2022-07-04 10:48:51 -04:00
78b22a64aa
formatting corrections and minor tweaks to the Argon viscosity howto
2022-07-01 09:27:43 -04:00
8bb1880c9d
Fixed temperature in argon GK example
2022-07-01 09:27:36 -04:00
e7b36c7b90
make certain to switch to the expected source folder when building n2p2 lib
2022-07-01 05:49:07 -04:00
d7804e3770
MPI may need to include multiple folders (e.g. on Ubuntu with OpenMPI)
2022-06-30 23:53:57 -04:00
8d0f9695d2
update googletest to version 1.12.1
2022-06-30 14:57:22 -04:00
52b2e4f364
add Update 1 string to version info
2022-06-29 17:44:29 -04:00
41140149ea
whitespace
2022-06-29 17:06:11 -04:00
85e556ac8f
add more unit tests for boolean expressions
2022-06-29 17:05:37 -04:00
cd5437a7e2
fix bug in recent bugfix
2022-06-29 17:05:27 -04:00
00cc82ac94
update and expand unit tests for if() command boolean evaluation
2022-06-29 17:04:49 -04:00
20f87e3f1d
change boolean = single string to an error
2022-06-29 17:04:34 -04:00
97e34f0667
better error strings
2022-06-29 17:04:23 -04:00
3e5da9b09a
more consistency checks
2022-06-29 17:04:12 -04:00
a62fcca7a4
Boolean expression corner case
2022-06-29 17:04:01 -04:00
778d59fa6b
whitespace
2022-06-29 05:19:10 -04:00
3833a85d7a
Add missing grow to Kokkos unpack_exchange
2022-06-29 05:17:55 -04:00
6d961ab29f
Fix small memory leak in SNAP
2022-06-29 05:17:46 -04:00
001824e0f6
Small tweaks
2022-06-29 05:17:36 -04:00
953d32f9b3
Prevent view bounds error when a proc has no atoms
2022-06-29 05:17:26 -04:00
edba922665
Add missing GPU <--> CPU data transfer in minimize Kokkos
2022-06-29 05:17:17 -04:00
53806d4601
Add more missing Kokkos data movement
2022-06-29 05:17:06 -04:00
67597722d5
intergrate references to dump cfg/uef into the dump command docs
2022-06-25 06:19:04 -04:00
337794a9e9
add crosscompiling with MPI support to plugins package
2022-06-24 06:52:08 -04:00
5f5fb895ff
add "package" target to support building a windows installer with NSIS
2022-06-24 01:25:54 -04:00
0302d03bc6
must set thirdparty download URL variable for downloading MPICH4Win
2022-06-23 23:20:49 -04:00
0a4fef369f
may check for MPI library Fortran support only if MPI is enabled
2022-06-23 15:57:54 -04:00
7d5fc356fe
Merge pull request #3311 from akohlmey/next-stable-release
...
Update stable branch to next stable release
2022-06-22 17:33:34 -04:00
8103e5a18f
Merge branch 'release' into next-stable-release
2022-06-22 16:29:19 -04:00
e5b56b67fe
Merge branch 'next_patch_release' into next-stable-release
2022-06-21 09:00:40 -04:00
8ffb7e5f89
Merge branch 'collected-small-fixes' into next-stable-release
2022-06-21 09:00:31 -04:00
cb9ab48ce7
Merge branch 'develop' into next-stable-release
2022-06-21 09:00:12 -04:00
1ebb1cee40
Merge branch 'release' into next-stable-release
2022-06-02 21:49:47 -04:00
f0e7101bd2
Merge branch 'develop' into next-stable-release
2022-05-18 06:35:57 -04:00
6fd8b2b177
Merge pull request #3122 from akohlmey/maintenance-2021-09-29
...
Third round of maintenance fixes for the stable release
2022-03-24 14:20:52 -04:00
6edaf42b3d
fix temperature initialization bug in KOKKOS nose-hoover code
2022-03-24 11:44:24 -04:00
79c047487d
fix parallel execution bug for shell command
2022-03-24 07:38:44 -04:00
ac5acb9abf
update threebody example
2022-03-24 07:31:02 -04:00
87fbbd3b13
small kokkos fixes from upstream
2022-03-24 07:18:24 -04:00
8ac0ec6473
Changes needed to compile LAMMPS with latest Kokkos develop
2022-03-24 06:09:03 -04:00
8acba74c4d
correct input to load potential file from local folder
2022-03-22 22:32:39 -04:00
34bcbdf41d
update extep potential file
2022-03-22 22:31:48 -04:00
d519ca0213
add missing reaxff files to purge list
2022-03-21 14:34:14 -04:00
a392e8dc09
accept infile with 0 lines, so we can create a template from the restart
2022-03-21 00:33:40 -04:00
a4d4f77bc2
run setup_bodies_dynamic() before processing infile in case that is not resetting all data
2022-03-21 00:32:49 -04:00
83a8f72d83
fix off-by-one bug when writing restart files for rigid bodies
2022-03-20 19:14:13 -04:00
3c54b56cfe
update overlooked date stamp
2022-03-19 21:00:14 -04:00
ff1a08f148
fixes to CMake build for ML-QUIP package from upstream
2022-03-17 18:07:12 -04:00
5a53b0fc03
import python3 compatibility changes to tools/python from upstream
2022-03-16 13:24:53 -04:00
e550600ebe
Error fixed. Epsilon and sigma must also be symmetric
2022-03-16 09:09:52 -04:00
7cb13be52a
fix bug where it was not possible to use an absolute path for write_coeff
2022-03-16 09:08:47 -04:00
ab56d7ecd7
augment cmake library search path to include the CUDA stubs library folder
...
this will help configuring and compiling LAMMPS with CUDA support on
machines where there is no CUDA driver installed
2022-03-10 23:02:57 -05:00
bd6ac3ee6d
for 2d systems, rigid bodies always have a moment of inertia and no DOFs need to be subtracted
2022-03-02 16:41:35 -05:00
27ca0a8f41
trigger building an "intel" style neighbor list so that buffers are allocated
2022-02-27 14:50:48 -05:00
f688b9b6b5
use consistent names, avoid memory leaks, fix off-by-1 error in fourier dihedral
2022-02-27 12:25:32 -05:00
16c61b3cc0
add support for plumed 2.6.5, 2.6.6, 2.7.3, 2.7.4, and 2.8.0 (default 2.7.4)
2022-02-25 16:37:00 -05:00
fb480f22fc
make cythonize detection compatible with /bin/dash on ubunutu
2022-02-24 21:24:04 -05:00
d0507559a4
when updating ML-IAP due to adding/removing PYTHON we need to delete and re-add cythonize support
2022-02-24 20:40:55 -05:00
58eb331b08
Python 3 compatibility for log commands in tools/python
2022-02-23 10:22:29 -05:00
c68015ca87
Bug fix for Intel package skip lists with multiple runs.
2022-02-18 05:11:34 -05:00
583c22d6e0
update tools/eam_database from upstream
2022-02-16 11:46:11 -05:00
58a4694d92
Remove incorrect error check in ReaxFF
2022-02-11 16:19:00 -05:00
97cf345528
don't allow exceptions to "escape" a destructor
2022-02-10 21:13:26 -05:00
0658abbdd4
silence possible warnings about missing files on "make clean-all"
2022-02-10 21:10:34 -05:00
72026a58bf
make certain that "offset" is always initialized
2022-02-10 21:05:12 -05:00
7152231a10
plug memory leak
2022-02-10 20:56:51 -05:00
8fe8a667b6
update create.f with changes from NIST database
...
also add parameters for Cr and document in README file and change
the code to create output files with .eam.alloy extension
2022-02-10 20:45:16 -05:00
560c543e69
add extra communication of special neighbors when using angle constraints
2022-02-10 20:44:39 -05:00
c5e6650924
import bugfixes for crashes and memory leaks in MSM kspace style from develop
2022-02-10 20:36:35 -05:00
10373ea5c9
avoid failures with "most" presets
2022-02-10 20:11:00 -05:00
992b1cf582
label as update #3
2022-01-25 07:42:00 -05:00
1505f3de06
fix tag caching issue in INTEL package
2022-01-25 07:41:37 -05:00
566efe04f2
always fall back to using the .so extension if available in the LAMMPS module folder
2022-01-19 10:12:50 -05:00
7586adbb6a
Merge pull request #3029 from akohlmey/maintenance-2021-09-29
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Second round of maintenance fixes for the stable release
2022-01-06 19:58:51 -05:00
69d6ddccc5
create missing de,df table elements from linear extrapolation
2022-01-05 15:34:30 -05:00
5ae496dcef
backport array dimension bugfix for NETCDF package in simplified form
2022-01-03 19:55:23 -05:00
bc5d742623
explain that the computed force in python pair is force/r same as in Pair:single()
2022-01-03 10:12:38 -05:00
882e699163
Incorporate bugfixes from issue #3074 , a few additional cleanups
2022-01-03 10:11:18 -05:00
9c725d79d6
correct code example for current code
2022-01-01 16:42:28 -05:00
79fbf437a3
correct format string for Error::one()
2021-12-29 16:19:10 -05:00
d130aa4289
address segfault issue with fix nve/gpu when group is not "all"
2021-12-29 14:06:52 -05:00
5d8b83a251
backport GPU package build system updates from upstream
2021-12-27 20:30:43 -05:00
5a2548a83d
have internal fix/compute ids include the fix id for fix reaxff/species
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this allows using the fix multiple times
also remove code and warning that checks for multiple fix instances
# Conflicts:
# src/REAXFF/fix_reaxff_species.cpp
2021-12-23 11:36:28 -05:00
a85b310e1f
add missing fclose()
2021-12-23 11:28:24 -05:00
e51fd40547
correct names of the pack/unpack routines for forward communication
2021-12-09 18:33:13 -05:00
62f271658b
correct setting forward/reverse buffer size info
2021-12-08 13:58:12 -05:00
0aa742934f
correct docs for pair style local/density
2021-12-08 00:51:52 -05:00
a26a709a7b
correct handling of data packing for forward and reverse communication
2021-12-08 00:51:52 -05:00
027293d285
whitespace
2021-11-24 15:47:05 -05:00
f7d049ac2d
generate atom tags for newly created atoms, if tags are enabled. triclinic support.
2021-11-24 15:36:16 -05:00
ea0ff1c8f7
Update CMake utility function get_lammps_version()
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With the introduction of LAMMPS_UPDATE, version.h is no longer a single line
file. With this change the CMake utility will only process the LAMMPS_VERSION
line. Fixes issue #3038
2021-11-23 10:44:40 -05:00
5c1bb5f13a
Write dump header after sort to fix incorrect atom count for multiproc
2021-11-22 15:52:27 -05:00
24d9b4b611
Update lebedeva potential file and docs based on email on mailing list
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https://matsci.org/t/lammps-users-webpage-and-parameter-file-for-the-lebedeva-potential/39059
2021-11-17 08:45:55 -05:00
a0e75c9006
correct unit description of eta_n0 parameters. fixes #3016
2021-11-17 08:38:09 -05:00
2435b953e1
increment update counter
2021-11-17 07:04:44 -05:00
c042e12323
clarifications and corrections for the discussion of the main git branches
2021-11-17 07:04:13 -05:00
e9efe46db9
update branch names
2021-11-17 07:03:56 -05:00
ecc14b7308
update documentation to refer to the new branch names (develop, release)
2021-11-17 07:03:27 -05:00
0152fe5cdf
fix segfault when using atom style smd as part of a hybrid style
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also remove redundant for clearing
2021-11-16 21:49:56 -05:00
892d17af22
plug memory leaks
2021-11-16 21:49:41 -05:00
2cca00203e
Avoid file name collisions in dump unit tests
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# Conflicts:
# unittest/formats/test_dump_atom.cpp
2021-11-16 15:08:27 -05:00
9f4626a62a
correct uninitialized data access bug due to shadowing of a base class member
2021-11-16 10:51:46 -05:00
e890a0b45e
Merge pull request #2999 from akohlmey/maintenance-2021-09-29
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Maintenance fixes for the stable release
2021-11-09 15:11:19 -05:00
68223f0385
mention that dump sorting is limited to less than 2 billion atoms
2021-11-07 08:31:15 -05:00
1291a88bff
skip MPI tests if they would be oversubscribing the available processors
2021-11-07 08:30:19 -05:00
d9b687450a
account for increased floating point errors when summing numbers to zero
2021-11-07 08:30:04 -05:00
bd950b37d7
change git:// protocol for accessing github to https:// protocol
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https://github.blog/2021-09-01-improving-git-protocol-security-github/
2021-11-02 15:30:27 -04:00
21fcdf8c56
Fix bug in Kokkos neighborlist where stencil wasn't updated for occasional list
2021-11-02 13:17:28 -04:00
6b400fb4bf
fix indexing bug
2021-10-31 16:19:17 -04:00
d982298ab2
update new LAMMPS paper citation info
2021-10-28 10:09:01 -04:00
765fd7f763
Use correct sizeof in memset
2021-10-27 17:46:37 -04:00
0325047c01
update a few GPU kernels so they can be compiled on GPUs without double precisions support
2021-10-21 07:34:05 -04:00
2dce8923ee
more direct version of clearing out loaded plugins
2021-10-19 08:28:19 -04:00
8d1ba074be
wipe out all loaded plugins before destroying the LAMMPS instance
2021-10-18 18:06:09 -04:00
4675a3b560
Only check for GPU double precision support if a GPU is present
2021-10-18 13:44:37 -04:00
8999b1f69f
add a LAMMPS_UPDATE string define to signal updates to stable releases
2021-10-17 18:06:04 -04:00
6c2b19c11b
Add support for an "Update #" appendix to the version string
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This is for informative output only, so that any code depending
on the LAMMPS_VERSION define will not have to be changed and no
warnings will be printed etc.
2021-10-17 18:05:29 -04:00
a425334928
port dump vtk to correctly support custom per-atom arrays and fix some bugs
2021-10-17 11:00:33 -04:00
db2faf2789
fix bugs related to custom per-atom properties in dump style custom
2021-10-17 11:00:21 -04:00
fdbb7d0da4
Report only compatible GPU, i.e. no GPU if mixed/double precision is requested by the hardware does not support it
2021-10-15 20:26:47 -04:00
52cd99918f
pppm kspace styles also require -DFFT_SINGLE when using GPUs in single precision
2021-10-15 20:24:47 -04:00
a3e6a95ffb
allow single precision FFT introspection
2021-10-15 20:24:47 -04:00
5b65169997
correct expansion of fix/compute/variable arguments to avoid bogus thermo outpu
2021-10-15 20:23:57 -04:00
5f3bf69e30
plug memory leaks
2021-10-15 17:00:46 -04:00
507c02b9af
must set define to "see" the lammps_open() library function
2021-10-09 10:21:31 -04:00
b7fe47ba48
Fix bugs and compilation issues in KOKKOS
2021-10-08 09:39:53 -04:00
7dfd11da4b
re-freeze Sphinx and other pip installed packages for doc build
...
The change relative to the stable release fixes a bug with python 3.10 support
2021-10-05 10:52:34 -04:00
97ba95f30e
fix a couple more bugs like in 5246cedda6
2021-10-05 10:39:03 -04:00
c1945b4ec9
Fix misplaced MPI calls bug in pair style drip
2021-10-04 07:12:50 -04:00
c4291a4b8e
unfreeze versions of python packages used to build the documentation
2021-10-02 23:57:23 -04:00
5b5dfa86c5
also update eigen download for traditional build
2021-10-02 23:56:28 -04:00
3ca3f6959f
update eigen3 to the latest release and move download to our own server
2021-10-02 22:55:06 -04:00
f7b7bfa406
Avoid assertions in PythonCapabilities check when using external KOKKOS
2021-10-01 12:05:59 -04:00
3d2f29c92d
fix memory allocation bug causing memory corruption on 32-bit arches
2021-10-01 01:16:45 -04:00
