30ac0107c8
Remove unused function
2021-06-25 10:32:54 -06:00
2d5e8f050a
Make Kokkos init/finalize calls safer
2021-06-24 13:25:35 -06:00
ddac9c21dc
Update from master
2021-06-24 11:57:21 -06:00
f5f5721cfb
reformat
2021-06-22 18:29:13 -04:00
2741279254
Adding correct scalar variable
2021-06-22 14:40:10 -06:00
d5e5f590e8
Updating documentation, adding compute scalar
2021-06-22 14:14:25 -06:00
cc7538e7b9
fix cut-n-paste bug in AtomVec class
2021-06-22 13:14:24 -04:00
f4de4902e2
new compute dipole command
2021-06-22 11:57:29 -04:00
f8ebcff078
changes to mdi_engine
2021-06-22 09:36:40 -06:00
ae86364402
replace non-standard variable-length arrays with normal allocations
2021-06-21 16:57:53 -04:00
ddc596170e
Merge pull request #2803 from akohlmey/collected-small-changes
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Collected small changes
2021-06-21 12:59:16 -04:00
79cbafd3c7
Reapply LAMMPS changes to fmtlib
2021-06-21 11:55:41 -04:00
f7752da97f
Update fmtlib to 8.0.0
2021-06-21 11:50:57 -04:00
f59273fb09
Merge pull request #2796 from macstein/mliap_so3_ver2
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Add support for SO3 descriptor to MLIAP package
2021-06-21 11:03:11 -04:00
3a079c666c
fix bug when reading masses
2021-06-20 22:13:47 -04:00
a4c8650d2a
plug memory leaks in USER-PACE
2021-06-20 21:29:49 -04:00
e8f1a7a182
silence compiler warnings
2021-06-19 21:30:22 -04:00
b3c3714e7d
pair style bop is not compatible with hybrid styles and multi-cutoff
2021-06-18 23:39:42 -04:00
eef68062dd
Merge branch 'master' of github.com:joeweaver/lammps into collected-small-changes
2021-06-18 06:53:21 -04:00
396b426cd1
reformat
2021-06-17 16:30:49 -04:00
4b83439eeb
reformat and modernize
2021-06-17 10:35:35 -04:00
45048a7384
silence compiler warnings, remove dead code, simplify
2021-06-16 13:57:13 -04:00
b7e059126a
silence compiler warnings
2021-06-16 13:47:23 -04:00
e207896632
silence compiler warnings, simplify
2021-06-16 13:18:32 -04:00
9eefa39201
silence compiler warnings
2021-06-16 13:17:25 -04:00
afdca31d01
reformat
2021-06-16 08:40:40 -04:00
1bb9fb2819
changed natoms to nlocal
2021-06-15 10:55:17 -07:00
d88577f44b
whitespace
2021-06-15 10:52:07 -04:00
03d8ae04bd
simplify
2021-06-15 10:48:19 -04:00
f380f8915f
Merge branch 'master' into charge-regulation-update
2021-06-15 10:45:26 -04:00
63f9590b0e
keep track of memory use. use bigint in some cases to avoid overflows.
2021-06-15 07:00:17 -04:00
a4a7fc353c
Added variable pH support and fixed Ewald self-energy updating
2021-06-14 18:55:38 -05:00
97799eabaf
added contributing author
2021-06-14 10:57:27 -07:00
1c6ce70776
Updated qsum_qsq() in pppm/dielectric and pppm/disp/dielectric
2021-06-14 00:09:48 -05:00
2dfbdcbc40
Added pppm/disp/dielectric, minor updates to lj/long/coul/long/dielectric
2021-06-13 23:55:28 -05:00
b105abde1f
make memory management more consistent and move declarations to base classes
...
this change reduced some code redundancy and consolidates memory management.
- pointers are initialized to null and deleted where they are declared
- pointers are deleted/destroyed before created/allocated
- memory usage is reported where pointers are declared
This makes it easier to follow flow of control and avoids memory leaks
2021-06-13 22:31:35 -04:00
3f83c6f96a
move coeffelem declaration to base class and avoid memory leak
2021-06-13 19:10:07 -04:00
3f2834b997
fix new/delete mismatch bugs
2021-06-13 18:58:43 -04:00
9c385a98af
small tweaks and reformat
2021-06-13 18:06:40 -04:00
66cf2319a1
silence compiler warning
2021-06-13 17:11:13 -04:00
af34348e8a
removed unused parameters
2021-06-13 00:01:31 -07:00
aa2940448e
Update mliap_model_nn.cpp
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set nonlinearflag in NN model
2021-06-12 19:49:32 -07:00
9de5c9fc98
correct homepage URLs
2021-06-12 21:33:01 -04:00
4522b16721
use floating point function
2021-06-12 21:29:20 -04:00
110fcf70f9
correct mismatched new type[] / delete
2021-06-12 21:29:06 -04:00
5b91fd8193
whitespace
2021-06-12 21:24:26 -04:00
a9bf1a4372
apply clang-format
2021-06-12 21:24:16 -04:00
87ea63266b
fix a few formatting issues, silence compiler warnings, remove dead code
2021-06-12 21:20:28 -04:00
34608aba9b
update
2021-06-12 15:06:10 -07:00
6acb767847
update
2021-06-12 14:53:35 -07:00
