2d56b01153
synchronize LAMMPS-GUI with upstream
2025-04-03 22:44:05 -04:00
6025dbd46f
allow to set https_proxy via preferences if not set via environment variable
2025-04-03 22:32:56 -04:00
1fc6862046
set LAMMPS-GUI version
2025-04-03 22:30:18 -04:00
e135bd7696
looking for libcurl components fails for some installations
2025-04-03 18:48:22 -04:00
d984ba9e32
fix syntax error
2025-04-01 00:00:46 -04:00
b97611a919
switch CWD to home if default is "/" or contains "AppData"
2025-03-31 23:48:02 -04:00
43662165f0
forgot handling addstep_compute in setup()
2025-03-28 00:31:34 -04:00
0a9278d45b
must use addstep_compute() on next time based or variable step dump output
2025-03-28 00:05:56 -04:00
177dbe638e
fix bug with addstep_compute skipping on first step
2025-03-27 18:28:26 -04:00
6fcf20f098
correct data in data file and pair_coeff changes are no longer needed
...
also re-create reference log files
2025-03-25 03:03:59 -04:00
733f88d207
added boolean
...
the read_data is not reading slater boolean of pair_coeff
2025-03-25 03:03:52 -04:00
2b166f201e
fix logic bug when writing coeffs to data file
2025-03-25 03:03:38 -04:00
748ffe0fa6
wrong qi*qj cuda code
...
correction of cutsq[mtype].z instead of extra[j].x !
2025-03-25 03:03:28 -04:00
9f418715b1
fix indexing bug for optional arguments of compute reduce and reduce/region
2025-03-19 17:06:25 -04:00
a23698f962
flag as maintenance version again
2025-03-17 17:51:05 -04:00
0435e156ba
temporarily comment out incomplete run WHAM and plot results dialog for release
2025-03-16 19:02:43 -04:00
f8c51818e7
update to WHAM version 2.1.0
2025-03-16 17:25:55 -04:00
5e7377414e
fix bug missing a read_int() when reading general triclinic rotation matrix
2025-03-14 12:19:43 -04:00
dea9c0f53c
properly tally the SYNC time contributions to the ALL time entry
...
this way its contribution is not double counted when determining
the "Other" time data.
2025-03-10 12:17:22 -04:00
ea330c3c0f
set stores_ids flag for some fixes as suggested by @sjplimp
2025-03-07 21:06:55 -05:00
266924d6e1
error out when trying unsupported pimd method with multiple processors per bead
2025-03-07 02:26:53 -05:00
928209c64b
rewrite incorrect statement
2025-03-06 16:35:27 -05:00
36e03bcd36
reverse normalization between type pairs if the types were swapped on input
2025-03-06 13:16:01 -05:00
9f55ae6fdb
use different method to enforce the C locale in LAMMPS GUI
2025-03-05 17:41:04 -05:00
a8b82f8e41
use pairwise cutoff for trimming unless a custom cutoff if given
2025-03-05 04:24:54 -05:00
3895f7100f
only trim if neighbor list request has a custom cutoff
2025-03-05 04:24:45 -05:00
0b06bce086
bugfix from Trung to avoid problems with read_dump when not all MPI ranks have atoms
2025-02-26 13:43:18 -05:00
9c60b5f7af
add test to detect if a potential file was incorrectly used with lgvdw yes
2025-02-25 21:42:59 -05:00
19c0242530
backport indexing bugfix from upstream
2025-02-24 21:47:21 -05:00
06ba77c554
adjust BondStyle:class2 epsilon for aarch64 and ppc64le builds
2025-02-24 15:32:26 -05:00
ddfad6853e
move precomputation for factor_sqrt to individual Pair::compute() functions
...
the special_lj values may be changed for individual hybrid sub-styles
with pair_modify pair special. thus the factor_sqrt[] array may have
incorrect values when computed during Pair::init_style().
2025-02-24 08:41:54 -05:00
7cdad6fa06
fix typo
2025-02-23 05:31:20 -05:00
f068d8395a
fix bug in angle style cosine/delta
2025-02-21 16:19:21 -05:00
13cc5fe9bd
fix copy and paste bug
2025-02-19 07:37:02 -05:00
35edb0f3b1
move update to cutneighmin from neighbor lists requests with explicit cutoff to a better location
2025-02-14 19:16:58 -05:00
fb6d4eb607
correctly compute cutneighmin when multiple requests with different cutoff exist
2025-02-14 19:16:50 -05:00
260060f4a4
Fix view with wrong label
2025-02-14 17:05:31 -05:00
1f8f0f37c1
make certain that Contact::varflag is initialized
2025-02-13 20:59:53 -05:00
bae0fe562e
Fix rare bug in KOKKOS, manifest when load balancing on GPUs and exchange comm is on host
2025-02-13 17:02:51 -05:00
07f56405a4
backport fixes to fix reaxff/species
2025-02-03 22:32:27 -05:00
5791ca7263
Fix bug in compute stress/cartesian density profile with periodic boundary conditions
2025-02-03 22:24:55 -05:00
87de8b79ca
use byref() instead of pointer()
2025-02-03 22:21:26 -05:00
3c131f8c76
refactor catching exceptions during LAMMPS initialization
...
this will avoid the nasty segfaults with "cannot have multiple stdout capturers"
instead it will catch and display any exception thrown during init.
2025-02-03 21:56:20 -05:00
d829cebd83
set lmp pointer to NULL after delete to avoid using it or deleting it a second time
2025-02-03 21:52:32 -05:00
45eff54f79
Fix bug in compute_stress_cartesian with periodic boundary conditions
2025-02-03 21:51:27 -05:00
199c25c2e7
remove sometimes misleading and often confusing warning
2025-02-03 21:50:18 -05:00
5e0c01d056
bugfix from @jtclem for molecule files with multiple molecule IDs
2025-02-03 21:49:24 -05:00
a6f2a6b674
do not define __INTEL_COMPILER to __INTEL_LLVM_COMPILER instead test for either
...
This shortcut will create problems for features that do not exist for
the Intel LLVM based compiler.
2025-02-03 21:48:48 -05:00
deaa96fea1
fix small memory leak
2025-02-03 18:17:37 -05:00
e8df9e46a5
backport fixes to hbond/dreiding pair styles from upstream, add unit tests
2025-02-03 18:14:26 -05:00
