a5ee7ca73f
make certain did_mix is initialized
2021-12-08 00:51:04 -05:00
23d40a1d61
report how many pair_coeff settings parameters were generated from mixing
2021-11-19 13:43:32 -05:00
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
41a3eccd1c
apply utils::logical() to more commands
2021-09-21 07:48:50 -04:00
db76edbade
implement utils::current_date() convenience function to reduce replicated code
2021-09-18 09:05:35 -04:00
385220fd4b
format changes
2021-09-17 22:50:15 -04:00
384330aff2
update/correct extract function
2021-08-21 20:31:02 -04:00
e29577634d
fix whitespace
2021-07-12 16:23:45 -04:00
f4239530bd
recover virial and nofdotr related changes by @athomps and @akohlmey
2021-07-12 15:58:27 -04:00
5e096a7f9f
correct ev_tally4() for pair_modify nofdotr
2021-07-11 16:04:17 -04:00
0dcca23cdb
whitespace
2021-07-11 09:22:38 -04:00
50da38722a
make airebo compatible with pair_modify nofdotr
2021-07-11 08:47:30 -04:00
f82096c46c
correct nofdotr handling for tersoff styles
2021-07-11 00:55:22 -04:00
878795e64a
bulk rename of remaining USER- packages
2021-06-29 20:12:59 -04:00
09c19a936b
update URLs in source code and manual
2021-05-24 14:18:20 -04:00
aa6c6169a8
Merge branch 'master' into prepare-clang-format
...
# Conflicts:
# src/KOKKOS/nbin_kokkos.h
# src/KOKKOS/nbin_ssa_kokkos.h
# src/MOLECULE/bond_fene_expand.h
# src/USER-DPD/nbin_ssa.h
# src/USER-DPD/nstencil_half_bin_2d_ssa.h
# src/USER-DPD/nstencil_half_bin_3d_ssa.h
# src/USER-INTEL/nbin_intel.h
# src/USER-MISC/fix_propel_self.cpp
# src/USER-OMP/npair_full_multi_old_omp.h
# src/USER-OMP/npair_half_multi_old_newton_omp.h
# src/USER-OMP/npair_half_size_multi_newtoff_omp.h
# src/USER-OMP/npair_halffull_newtoff_omp.h
# src/USER-OMP/npair_halffull_newton_omp.h
# src/USER-OMP/npair_skip_omp.h
# src/main.cpp
# src/nbin_standard.h
# src/npair_full_multi_old.h
# src/npair_halffull_newtoff.h
# src/npair_halffull_newton.h
# src/npair_skip.h
# src/npair_skip_respa.h
# src/npair_skip_size.h
# src/npair_skip_size_off2on.h
# src/npair_skip_size_off2on_oneside.h
# src/nstencil_full_bin_2d.h
# src/nstencil_full_bin_3d.h
# src/nstencil_full_ghost_bin_2d.h
# src/nstencil_full_ghost_bin_3d.h
# src/nstencil_full_multi_2d.h
# src/nstencil_full_multi_3d.h
# src/nstencil_full_multi_old_2d.h
# src/nstencil_full_multi_old_3d.h
# src/nstencil_half_bin_2d_newtoff.cpp
# src/nstencil_half_bin_3d_newtoff.cpp
# src/nstencil_half_bin_3d_newton_tri.h
# src/nstencil_half_ghost_bin_2d_newtoff.cpp
# src/nstencil_half_ghost_bin_2d_newtoff.h
# src/nstencil_half_ghost_bin_3d_newtoff.cpp
# src/nstencil_half_ghost_bin_3d_newtoff.h
# src/nstencil_half_multi_2d.h
# src/nstencil_half_multi_2d_newtoff.h
# src/nstencil_half_multi_2d_newton_tri.h
# src/nstencil_half_multi_2d_tri.h
# src/nstencil_half_multi_3d_newtoff.h
# src/nstencil_half_multi_3d_newton_tri.h
2021-05-14 15:24:02 -04:00
f0e52981f2
Merge branch 'master' into multi_epcc
2021-05-12 06:16:52 -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
f12f9166a5
Resolving merge conflicts, updating URLs
2021-05-05 11:19:44 -06:00
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
97977e3e68
incorrect check for additional argument in pair_modify nofdotr
2021-04-09 09:44:23 -04:00
d54384dd91
Merge branch 'master' into multi_epcc
2021-04-07 16:34:01 -06:00
0b73ab96d2
avoid replicated code, consolidate variables and element mapping
2021-03-27 12:09:36 -04:00
8c4918457f
consistently compare atom->molecular against enumerator constants
2021-03-14 01:25:22 -05:00
c4ef85ba22
Updating to master
2021-02-05 17:01:32 -07:00
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
d79a2c3a02
Adding collection array, new user arguments, and multi communication
2021-02-02 09:39:13 -07:00
8efd1c93ec
Add more granular control of Kokkos pair and fix comm
2020-12-22 09:19:01 -07:00
f05a53cb9a
whitespace (again)
2020-11-25 16:51:43 -05:00
109cee1ce1
Doc string update for Pair::ev_setup()
2020-11-24 14:24:53 -05:00
c7d8e93f5a
Add missing init of virial
2020-11-24 13:55:10 -05:00
5691ec3dfd
insure cvflag is zero, other tweaks
2020-11-18 15:05:11 -07:00
006fae0ee1
one more optimization
2020-11-18 12:52:59 -07:00
3ee6203e5a
simplification to Pair::ev_setup()
2020-11-18 12:51:24 -07:00
0876684780
energy/virial flags with CENTROID enum
2020-11-18 12:17:14 -07:00
746655ed2e
Undo more changes to make values match new constants
2020-11-16 11:52:42 -05:00
1ba9dd7435
Apply CENTROID_* constants
2020-11-16 11:01:31 -05:00
f3bc76d6a4
Add CENTROID enum and rename some constants
2020-11-16 10:35:42 -05:00
dd23db9369
standardize flags for energy/virial computations in forces
2020-11-16 08:13:33 -07:00
aaae3da12a
Update comment
2020-11-13 17:52:37 -05:00
7500d902da
Shorten constant names and move to force.h
2020-11-13 17:15:40 -05:00
f24320d26a
Introduce enums for energy and virial flags
2020-11-11 22:09:03 -05:00
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
a4a1f7e848
more IWYU cleanup
2020-09-02 23:49:17 -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
