1c21560c70
must not clear force array. will segfault in hybrid atom styles
2021-09-10 20:33:49 -04:00
0029ed106b
more adjustments to MDI engine code
2021-09-10 17:59:19 -06:00
b535e58e16
Merge pull request #2929 from stanmoore1/kk_gridcomm
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Recover Kokkos compilation
2021-09-09 23:30:41 -04:00
551810d388
Merge pull request #2928 from wouterel/enable-dyngroups-fixbondcreate
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Enable dynamic groups for fix bond/create
2021-09-09 23:27:55 -04:00
e2b44e89a7
Merge pull request #2927 from akohlmey/docs-update
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Update documentation for the stable release
2021-09-09 23:03:12 -04:00
390f9eff39
Merge branch 'master' into kk_gridcomm
2021-09-09 19:17:55 -04:00
1e26fe2d6f
support for reset_box and create_atom commands
2021-09-09 17:16:33 -06:00
5e0c754d04
Fixing style issues
2021-09-09 14:17:39 -06:00
31214de51a
Update name
2021-09-09 12:08:09 -06:00
214725d1ee
Use full precision for 1/3
2021-09-09 09:20:24 -06:00
f9a972220e
Fixing data compression in history, small update to model
2021-09-09 09:00:21 -06:00
70cbc5e364
Add external field contribution to OPENMP QEq
2021-09-09 08:30:57 -06:00
ccbd24352e
Remove const to work around GCC 7 compiler bug
2021-09-09 08:03:06 -06:00
4f825db5ab
Add external field contribution to OPENMP QEq
2021-09-08 20:54:42 -06:00
826c4e1cd7
Allow fix acks2 to be backwards compatible with old reax name style
2021-09-08 20:40:57 -06:00
0e72aae0a3
Adding examples and misc bug fixes
2021-09-08 18:39:56 -06:00
6bad470dd5
avoid namespace clash in mini-regex library
2021-09-08 20:39:41 -04:00
bc7dfbed3c
add missing #if
2021-09-08 20:00:39 -04:00
9cdb83a24d
support utils::guesspath() also on Windows
2021-09-08 18:17:14 -04:00
7c5a9841f7
more whitespace
2021-09-08 16:01:45 -06:00
165efcdb07
homepage
2021-09-08 15:50:53 -06:00
ede892c83f
whitespace
2021-09-08 15:45:54 -06:00
8b9dd6b0c1
Add ACKS2 charge equilibration method to REAXFF and support for electric fields in QEq
2021-09-08 15:06:23 -06:00
40f861097c
Recover Kokkos compilation
2021-09-08 14:41:51 -06:00
b87a48e40b
re-apply clang-format
2021-09-08 15:42:15 -04:00
cfa94dfbaf
add support for utils::guesspath() on macos
2021-09-08 15:14:06 -04:00
22f295ffd8
Prevent buffer overflow in TextFileReader::next_dvector()
2021-09-08 10:52:42 -04:00
ebcf0bd6a1
Enable dyanmic groups for fix bond/create
2021-09-08 11:54:50 +02:00
c1dbc110d9
cosmetic changes for consistency
2021-09-07 19:12:59 -04:00
a4735628f9
document flags that were missing in the man page and the help message
2021-09-07 19:11:51 -04:00
194a42b7a5
use more reasonable install prefix when compiling natively on Windows
2021-09-07 15:05:17 -04:00
9c50420c14
apply clang-format
2021-09-07 14:20:26 -04:00
909376b14b
Merge branch 'master' into collected-small-changes
2021-09-07 13:32:21 -04:00
e070766915
including lmpwindows.h globally from lmptype.h does more harm than good
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this addresses some (cross) compilation issues locally.
in the long run, this should be addressed by implementing issue #1884
where platform specific functionality is wrapped into a small library
of generic functions adapted for LAMMPS' needs (like utils:: does for
non-portable convenience functions).
2021-09-07 10:39:16 -04:00
3f83c8397d
windows needs io.h for _isatty()
2021-09-07 10:21:00 -04:00
ea34571da1
avoid 32-bit integer overflow
2021-09-07 01:12:24 -04:00
b2ee7fa3a3
remove stuff that is incompatible with recent MSVC compilers
2021-09-07 00:59:16 -04:00
f5259f0081
correct non-portable code
2021-09-07 00:58:16 -04:00
63a2882127
apply clang-format
2021-09-06 17:01:22 -04:00
898f8086db
consolidate binary() member functions of Comm and Balance into utils::binary_search()
2021-09-06 16:58:14 -04:00
805b15f5c4
apply clang-format
2021-09-04 14:19:51 -04:00
e2d8fd58fa
apply clang-format
2021-09-04 14:01:24 -04:00
0286c3e2be
treat Py_Finalize() more like MPI_Finalize()
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this is done by
- not automatically calling Py_Finalize() when destructing a python interpreter
- adding wrapper functions so that the call to Py_Finalize() is hidden
and skipped if Python support is no included.
- call the Python::finalize() wrapper in main.cpp (similar to the equivalent Kokkos function)
- add a wrapper of that call to the C library interface
2021-09-04 13:53:51 -04:00
91b0ae798a
make VALUELENGTH constant consistent.
2021-09-04 12:41:52 -04:00
6193ebaba7
remove earlier USER-MDI files
2021-09-03 16:01:16 -06:00
481d6128c7
Merge branch 'master' into mdi-expand
2021-09-03 15:51:34 -06:00
a8a97962d2
more changes for AIMD testing
2021-09-03 15:50:17 -06:00
262b029d10
add a space after comments following LAMMPS convention
2021-09-03 15:01:53 -05:00
d4930df464
correct the return value type
2021-09-03 14:51:19 -05:00
257a7fe9ca
passing strings by reference
2021-09-03 14:04:05 -05:00
