|
|
f652687a3a
|
add support for outputting the same temperature, pressure, and potential energy as the thermo output
|
2025-03-27 17:14:06 -04:00 |
|
|
|
e4c96459e5
|
flag some more compatible time and out-of-bounds errors with errorurl()s
|
2025-03-20 06:16:59 -04:00 |
|
|
|
bf1a5e05fd
|
correctly flag out-of-range access for thermo data, where possible
|
2025-03-13 18:11:18 -04:00 |
|
|
|
508eeddf87
|
Merge branch 'develop' into add-error-explanations
|
2025-03-12 11:39:13 -04:00 |
|
|
|
ebf6ba36bf
|
remove leading 0 in single-digit url codes
|
2025-03-12 07:39:45 -06:00 |
|
|
|
70faf86040
|
add urls for error 08
|
2025-03-12 07:25:09 -06:00 |
|
|
|
0e07eab97f
|
add some calls to utils::errorurl(22)
|
2025-02-18 00:05:12 -05:00 |
|
|
|
9be6b5a05b
|
improve error handling for thermo output
|
2025-02-17 23:43:01 -05:00 |
|
|
|
7f9423a1ee
|
fix small memory leak
|
2025-02-01 17:48:45 -05:00 |
|
|
|
8f57539bab
|
work around the requirement that fmt::format() needs a constexpr string as format
we need this change to make bot {fmt} compatible wth C++20 and later and also conform to std::format requirements
|
2025-01-23 00:13:27 -05:00 |
|
|
|
e20f3ec874
|
macOS does not like forward declarations for standard C++ classes
|
2025-01-12 23:50:33 -05:00 |
|
|
|
0aadc4cf46
|
use mutex to avoid race condition when accessing thermo data during run
|
2025-01-12 23:27:17 -05:00 |
|
|
|
5dff36aa43
|
apply clang-format
|
2024-07-31 06:49:55 -04:00 |
|
|
|
27266e72c4
|
Merge pull request #3984 from lammps/general-triclinic
Add suppport for general triclinic simulation boxes and systems
|
2024-04-16 21:04:59 -04:00 |
|
|
|
877d6e7f86
|
remove whitespace
|
2024-04-08 10:49:53 -06:00 |
|
|
|
1a019889f2
|
more doc page and thermo edge vector modifications
|
2024-04-05 16:22:54 -06:00 |
|
|
|
af88cec22d
|
relax error check on fixes that produce variable size vectors/arrays
|
2024-04-05 15:12:46 -06:00 |
|
|
|
d615d8053b
|
support for general tri edge vectors in thermo output
|
2024-04-05 14:31:53 -06:00 |
|
|
|
905ceb98f1
|
merge in current develop
|
2024-04-05 09:36:29 -06:00 |
|
|
|
66d042a0ee
|
make checks for exceeding length of variable-length vectors more consistent
|
2024-04-04 14:11:13 -06:00 |
|
|
|
30f330718a
|
more consistent error checks on variable length global vecs and arrays
|
2024-03-29 16:53:18 -06:00 |
|
|
|
dbdcfc5c97
|
Merge branch 'develop' into general-triclinic
# Conflicts:
# src/atom.cpp
|
2024-02-06 19:21:50 -05:00 |
|
|
|
ad855ad7ea
|
remove unused constants
|
2024-02-05 20:26:23 -05:00 |
|
|
|
7905e5d146
|
Merge branch 'develop' into general-triclinic
# Conflicts:
# src/atom.cpp
|
2024-01-29 21:05:21 -05:00 |
|
|
|
12422ff510
|
replace defines with static constexpr declarations
|
2024-01-21 15:53:35 -05:00 |
|
|
|
45372937db
|
loads of whitespace fixes
|
2023-12-01 14:52:47 -05:00 |
|
|
|
18c5cdb327
|
doc page for thermo output difference with triclinic/general
|
2023-11-21 15:03:32 -07:00 |
|
|
|
1c4ab13f01
|
merge with current develop
|
2023-10-20 13:31:32 -06:00 |
|
|
|
02b9bdd639
|
fix uninitialized data access
|
2023-10-03 17:49:55 -04:00 |
|
|
|
6f01b27e7e
|
add general triclinic pressure tensor to thermo_style
|
2023-09-05 16:50:38 -06:00 |
|
|
|
26ef4065da
|
add image_fname string for caching the last active dump image filename pattern
|
2023-08-29 19:22:56 -04:00 |
|
|
|
c5da0581e6
|
add support for input file line numbers
|
2023-08-25 16:11:46 -04:00 |
|
|
|
23bc3abe18
|
add option to cache the current line number of the input file or buffer
|
2023-08-24 21:20:49 -04:00 |
|
|
|
a6767c85b0
|
apply clang-format
|
2023-08-04 12:11:59 -04:00 |
|
|
|
2711917a6e
|
grammar
|
2023-08-02 07:01:30 -04:00 |
|
|
|
cbee2dd86d
|
Merge remote-tracking branch 'github/develop' into collected-small-fixes
|
2023-07-21 17:27:06 -04:00 |
|
|
|
cccc362b3f
|
improve error messages
|
2023-07-21 11:28:09 -04:00 |
|
|
|
2da908190b
|
make error messages consistent and improve their grammar
|
2023-07-21 11:24:57 -04:00 |
|
|
|
c7996b506a
|
make use of Compute::is_initialized() and Compute::init_flags()
|
2023-07-20 20:31:48 -04:00 |
|
|
|
36cac1e83d
|
make sure the field_data vector size always matches the size of the keywords vector
|
2023-06-08 12:45:41 -04:00 |
|
|
|
491e152289
|
add API to library interface to access last thermo data
|
2023-06-07 16:21:01 -04:00 |
|
|
|
620cca34d4
|
add accessor to nfield, make certain field types are initialized early
|
2023-06-07 15:19:13 -04:00 |
|
|
|
b81b1f5ecc
|
switch dump yaml/netcdf thermo output to use new caching API. remove old API.
|
2023-06-06 22:40:13 -04:00 |
|
|
|
49ac79fcdd
|
change error checks for computes that are not current
|
2023-05-08 08:55:40 -06:00 |
|
|
|
27da716852
|
getting out of the insurance business :-)
|
2023-01-23 16:45:41 -05:00 |
|
|
|
b30ce3ff32
|
next round of IWYU updates
|
2022-12-12 01:07:46 -05:00 |
|
|
|
27a93f12d5
|
simplify and make test more specific
|
2022-10-31 15:00:37 -04:00 |
|
|
|
39a6a27066
|
Replaced "not" with "!" and "and" with "&&" (Windows builds?)
|
2022-10-30 18:25:16 -05:00 |
|
|
|
745f90cb71
|
merged conflicts in thermo.cpp
|
2022-10-30 14:34:43 -05:00 |
|
|
|
248b7383c7
|
Merge remote-tracking branch 'github/develop' into collected-small-changes
# Conflicts:
# src/DIPOLE/pair_lj_cut_dipole_long.h
# src/OPENMP/fix_nvt_sllod_omp.h
# src/PHONON/fix_phonon.h
# src/SPIN/pair_spin_dipole_cut.h
# src/SPIN/pair_spin_dipole_long.h
# src/STUBS/mpi.h
# src/UEF/fix_nh_uef.h
# src/fix_nvt_sllod.h
# tools/coding_standard/homepage.py
|
2022-10-24 15:50:50 -04:00 |
|
