0d8f549e33
remove sphere_flag and replace with radius_flag and omega_flag as needed
2024-01-19 12:50:31 -05:00
87297902a3
Add support for "Dipoles" section in molecule file
2024-01-16 12:04:00 -05:00
dc32efe9be
whitespace
2023-11-23 16:19:43 -05:00
961cbfbe10
add custom atom property refs to variable syntax
2023-11-22 22:40:58 -07:00
08edd193e2
programming style updates
2023-10-21 14:57:26 -04:00
27aa6898f8
modernize access for fixes and computes
2023-07-16 20:24:22 -04:00
564a8e88c1
use blanks on both sides of comparison operators not only one, remove blanks next to parenthesis
2023-07-11 10:31:16 -04:00
a0461d29dd
Update atom.cpp
2023-05-31 17:04:49 -04:00
088d870e20
check remaining per-atom initializations
2023-05-30 17:17:54 -04:00
c934208a4a
only update ivector if it still exists
2023-05-28 14:07:25 -04:00
8414d23c2b
use symbolic constants
2023-05-12 18:04:37 -04:00
a4d56b56ab
Fix bug in atom sorting with triclinic boxes
2023-04-27 10:27:38 -06:00
3e05efa1f3
must initialize vest_temp to null to avoid segfaults
2023-04-21 18:13:18 -04:00
cbcba31d47
Fix the typestr replacement with arg issue
2023-03-27 19:23:29 -07:00
5074d589fe
delete created typestr
2023-03-25 08:25:56 -07:00
b41d826e0a
Merge branch 'develop' into gran-temp
2023-03-16 17:44:36 -04:00
0b5acdca51
convert hard error about invalid atom masses from EAM potentials to warning
2023-02-26 13:47:11 -05:00
64b5ad8966
Merge branch 'develop' into amoeba-gpu
2023-01-24 20:22:59 -05:00
27da716852
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
694b1b5748
remove Fortran library based MESONT styles and the library itself
2023-01-20 19:12:42 -05:00
67574601ed
Cleaned up commented-out and debugging stuffs, removed irrelevant changes to lj/cut/dipole/cut, reverted unwanted changes in the PPPMGPU destructor, fixed unresolved conflicts in tinker.py, updated the userbinsize==0 case in atom.cpp and using Force::pair_match() as suggested. Internal timing stuffs need work.
2023-01-15 15:41:54 -06:00
212da7f109
Merge branch 'develop' into amoeba-gpu
2023-01-14 18:36:26 -06:00
f175a15627
Merge branch 'develop' into gran-temp
2023-01-10 09:58:50 -07:00
652c237b5e
Merge branch 'upstream' into dielectric-updates
2022-12-25 15:13:46 -06:00
8af77c690c
Merge branch 'develop' into amoeba-gpu
2022-12-14 13:16:41 -06:00
86c2ae6dab
Switched to using q_scaled, keeping q as the real, unscaled charges
2022-12-09 23:34:49 -06:00
f671cd7765
Merge branch 'develop' into gran-temp
2022-11-01 14:10:28 -06:00
ccea984c4c
expand pair_only_flag processing to also apply to other suffix handlers
2022-10-31 21:47:40 -04:00
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
2132b1d904
update developer reference text
2022-10-24 11:08:26 -04:00
cccf3f6f78
change email for contacting LAMMPS developers, add to homepage checker
2022-10-20 20:36:03 -04:00
3a8abecd68
fix typo
2022-10-16 16:56:29 -04:00
2ef6a59c0a
Merge branch 'develop' into amoeba-gpu
2022-10-01 00:38:24 -05:00
cca7a53132
Patching heat implementation and adding example
2022-09-25 14:53:53 -06:00
3c5e446165
avoid null pointer dereference
2022-09-22 13:21:54 -04:00
3e51cfc4d1
avoid ambiguous variable override with due to for scoping
2022-09-12 16:27:54 -04:00
ed0af32fce
properly initialize Atom class member and avoid side effects during write data
2022-09-11 22:11:22 -04:00
67f6adebb7
whitespace fixup with dynamic casts
2022-09-10 13:26:38 -04:00
9b172d66f8
recover non-labelmap functionality with Kokkos. Error out when maps are used with Kokkos
2022-09-10 12:50:45 -04:00
9f5375f204
silence compiler warnings
2022-09-10 01:59:20 -04:00
2e6526b8f7
log labelmap reading from data file and improve error messages
2022-09-09 06:11:22 -04:00
4f3f2412fb
replace Input::readtype() with utils::expand_type()
2022-09-05 06:16:18 -04:00
fc738ea239
type offsets are only applied to numeric types
2022-09-04 22:12:59 -04:00
14871facf2
accept type labels in Masses section of data file
2022-09-04 07:08:16 -04:00
8ad949a995
avoid extra char * to std::string conversion
2022-09-04 07:07:55 -04:00
26e1b7c44d
add UTF-8 substitution and detection
2022-09-04 06:45:11 -04:00
3dc7b7e0b3
update parsers for bond topology data in data files
2022-09-04 05:27:29 -04:00
ad8a931fe4
revise/refacor Type Label section parsing and Atoms section parsing
...
- do not ignore numeric type in Type Label sections
- refuse invalid numeric types that will overflow arrays
- check for duplicate numeric type entries or non-unique labels
- better error messages
- use Tokenizer class instead of sscanf()
2022-09-04 01:01:36 -04:00
bb45137b1a
small tweaks to support type labels with single and double quotes. add tests
2022-09-03 19:04:24 -04:00
b143f87d10
bugfix
2022-09-03 18:12:22 -04:00
