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
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
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
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
d43051d07c
allow '#' character in type labels. support also when reading Atoms section
2022-09-03 16:48:39 -04:00
2eca1eecdc
initialize LabelMap class through constructor, properly wipe out old data
2022-09-03 10:39:55 -04:00
fc67df3b5f
fix memory management bug
2022-09-03 10:38:31 -04:00
9b41d28947
Merge branch 'develop' into type-labels
...
# Conflicts:
# doc/src/dihedral_coeff.rst
2022-09-01 21:09:04 -04:00
2c0eb10d62
label electron spin with "espin" instead of "spin" but be backward compatible
2022-08-30 06:20:53 -04:00
b6ce6755d9
add Atom::get_style() method
2022-08-27 16:13:00 -04:00
4b842d52e6
Merge branch 'develop' into type-labels
2022-08-22 10:45:48 -04:00
92c9614429
Merge branch 'develop' into refactor-find-xxx
...
# Conflicts:
# src/atom.h
# src/compute_centroid_stress_atom.cpp
2022-08-17 15:48:26 -04:00
3c744772b8
add new api to access molecules.
2022-08-13 16:02:50 -04:00
2eb6ff1111
allow const char * argument
2022-08-11 03:45:56 -04:00
eb4ce25f03
finish rolling back multiple maps feature
2022-08-09 11:32:29 -04:00
363b80f85c
begin unfeaturing multiple label maps feature
2022-08-09 01:01:31 -04:00
8ac7aac620
fix merge commit
2022-08-08 17:40:28 -04:00
f9717049b1
Merge branch 'develop' into type-labels
2022-08-08 17:16:50 -04:00
e4c798674f
Merge branch 'develop' into amoeba-ak
2022-07-02 22:02:07 -04:00
2d366ce220
add per-atom sp to extract()
2022-07-01 14:08:46 -06:00
a14f0cfd6c
Merge branch 'amoeba' into amoeba-gpu, update the gpu pair styles with the base class
2022-06-28 12:54:27 -05:00
97fab45f7e
Merge branch 'develop' into amoeba-ak
2022-05-28 05:24:02 -04:00
71185b9f98
fix error message
2022-05-06 01:02:40 -04:00
929734ce45
Merge remote-tracking branch 'github/develop' into amoeba-ak
...
# Conflicts:
# doc/src/Commands_pair.rst
# src/memory.h
2022-04-28 20:08:18 -04:00
