c55901f8ce
Port hybrid topology (bond/angle/dihedral/improper) styles to Kokkos
2024-05-20 14:28:31 -06:00
27da716852
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
8beb718b37
require a minimum of 2 values for writing tables
2023-01-05 23:28:20 -05:00
f2e3b22222
make created tables better suitable for human consumption
2023-01-05 22:56:08 -05:00
ee48231bd6
improve error messages
2023-01-05 22:52:51 -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
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
aa0bd180d1
apply clang-format
2022-10-14 09:24:49 -04:00
8fafd4d8fb
Restarting additional BPM settings, adding virial contributions from tangential bonds
2022-08-30 13:25:36 -06:00
b05d96078a
Adding extra property vector to bonds
2022-06-06 10:10:43 -06:00
8e6b0425f7
apply clang-format
2022-05-14 18:01:34 -04:00
1b552de1cd
make default settings() functions for bonded interactions error out with arguments
2022-05-14 17:55:56 -04:00
d55e7f9e51
Merge branch 'develop' into region-lookup-refactor
2022-04-23 07:14:28 -04:00
31470819c0
Merge branch 'develop' into Elastic_stress
2022-04-23 04:36:45 -04:00
9f9a5ca76f
Merge branch 'develop' into region-lookup-refactor
2022-04-22 22:53:02 -04:00
1568974e8e
whitespace
2022-04-22 13:39:05 -04:00
3f3c481554
add support to fix adapt for angle coeffs
2022-04-21 17:00:11 -06:00
5fd2311951
Pulled develop. Solved false_positives.txt bond.cpp and bond.h files conflict.
2022-04-22 00:24:50 +02:00
92a968a8a9
Resolving merge conflicts
2022-03-23 14:28:27 -06:00
6f2c09c187
Merge branch 'develop' of github.com:lammps/lammps into Elastic_stress
2022-03-21 10:46:53 +01:00
32612d3f5b
enable and apply clang-format
2022-03-18 00:06:28 -04:00
3ff1902b57
Renamed born method born_matrix in all classes. Changed compute_born to compute_born_matrix. Changed the compute coding to suit the LAMMPS style rules better.
2022-01-21 18:39:16 +01:00
f420bce07e
First commit of the Elastic constant computation compute modification
2022-01-20 09:52:24 +01:00
455cb09cf4
Adding compatability with MC fixes, set_array to property/atom, faster update/special/bonds, single methods, and misc small changes
2021-12-08 16:47:42 -07:00
d7f7835069
Fix merge conflicts, minor style fixes
2021-11-01 18:13:06 -06:00
37bfe3d0ce
integrate platform sub-namespace into source code and documentation
...
this updates function calls to functions that have been moved from
the utils namepsace or the Info class to platform::
2021-10-02 16:55:11 -04:00
db76edbade
implement utils::current_date() convenience function to reduce replicated code
2021-09-18 09:05:35 -04:00
bb720626e3
Adding files for BPM
2021-08-27 09:22:56 -06:00
09c19a936b
update URLs in source code and manual
2021-05-24 14:18:20 -04:00
d8291eea7b
Merge branch 'master' into prepare-clang-format
...
# Conflicts:
# src/MOLECULE/bond_fene.h
# src/MOLECULE/bond_fene_expand.h
2021-05-11 21:49:48 -04:00
86d4ec7a45
Replace localtime() with thread-safe fmt::localtime()
2021-05-07 19:53:18 -04:00
d1941392d3
disable clang-format for all existing .cpp files (for now)
2021-05-05 23:53:38 -04:00
e9e0bb71b6
Use varargs version of Error:all() and Error::one() where applicable
2021-04-25 21:30:51 -04:00
d2cdb318ab
apply new logmesg() overload to a bunch of cases.
2021-04-21 23:38:45 -04:00
95e2214d96
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
e2e6639013
add typecast to avoid (unlikely but possible) integer overflows.
...
this will silence a lot of static code analysis warnings
2021-02-02 17:27:04 -05:00
5691ec3dfd
insure cvflag is zero, other tweaks
2020-11-18 15:05:11 -07:00
0876684780
energy/virial flags with CENTROID enum
2020-11-18 12:17:14 -07:00
251dcdf8a2
Make use of ENERGY_ and VIRIAL_ constants
2020-11-16 15:33:15 -05:00
5ce536f2e9
Update constant names
2020-11-16 11:03:18 -05:00
dd23db9369
standardize flags for energy/virial computations in forces
2020-11-16 08:13:33 -07:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
f1ef7d85a8
T2345: Replace instances of NULL with nullptr
...
The following changes have been applied to src and lib folders:
regex replace: ([^"_])NULL ⇒ \1nullptr (8968 chgs in src, 1153 in lib)
Manually find/change: (void \*) nullptr ⇒ nullptr (1 case)
regex find: ".*?nullptr.*?"
Manually ~14 cases back to "NULL" in src, ~2 in lib
regex finds a few false positive where nullptr appears between two
strings in a function call
2020-09-12 09:34:38 -06:00
6113169a47
IWYU based include statement cleanup
2020-09-02 17:39:34 -04:00
96d8d12a88
replace calls to force->*numeric() with the corresponding utils::*numeric()
...
this also removes the now obsolete functions from Force
2020-08-29 20:31:02 -04:00
3e39b8c62d
make sure class pointers are initialized to NULL and virial accumulator.
2020-06-24 17:23:20 -04:00
c1d61edbcf
Add unit style consistency check to pair_write and bond_write commands.
...
When a new table file is created, a line with DATE: and UNITS: tags is added
When a table is appended to an existing file, the DATE: is printed and the UNITS: tag is checked for consistency
The command aborts with an error, if the units do not match.
2020-06-14 07:56:39 -04:00
54a8b4e08b
more local buffers removed and file error status added.
2020-06-04 20:14:19 -04:00
cbeba2fa25
add a comment to bond.cpp about per-atom virial and per-atom centroid virial equivalency
2019-10-08 15:41:13 +09:00
