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
b87a48e40b
re-apply clang-format
2021-09-08 15:42:15 -04:00
04748779fd
tweak epsilon for portability to FreeBSD
2021-09-08 15:41:43 -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
194a42b7a5
use more reasonable install prefix when compiling natively on Windows
2021-09-07 15:05:17 -04:00
55a802afe3
Merge remote-tracking branch 'github/master' into collected-small-changes
2021-09-07 14:20:53 -04:00
9c50420c14
apply clang-format
2021-09-07 14:20:26 -04:00
19e6a9e0d8
Merge pull request #2924 from ohenrich/cg-dna
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CG-DNA: Documentation Update
2021-09-07 14:12:07 -04:00
9bc8e0998e
must use Python3 version of imported target
2021-09-07 13:34:07 -04:00
909376b14b
Merge branch 'master' into collected-small-changes
2021-09-07 13:32:21 -04:00
b0fa666de4
Merge pull request #2923 from akohlmey/python-finalize-take2
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Treat calling Py_Finalize() more like MPI_Finalize() and avoid crashes
2021-09-07 11:57:20 -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
68c842ca84
workaround for MSVC insanity
2021-09-07 00:59:51 -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
9a8a4a111f
include utils::binary_search in docs
2021-09-06 18:16:07 -04:00
29505404bc
add unit test for checking the impact of lammps_python_finalize()
2021-09-06 17:42:18 -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
bb0188ac1a
Corrected linking errors
2021-09-06 13:29:40 +01:00
57cea77fe9
Updated online docu
2021-09-06 11:38:21 +01:00
b132a7eb3a
Updated docu to new oxdna atom_style
2021-09-06 09:47:46 +01:00
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()
...
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
801cd647c3
Merge pull request #2919 from akohlmey/collected-small-changes
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Collected small changes and fixes
2021-09-03 19:03:29 -04:00
6290054e52
forgot to update lammps.cpp
2021-09-03 11:37:03 -04:00
f768b701ee
add -skiprun command line flag that sets a timeout so that run and minimizations loops are skipped
2021-09-03 11:21:42 -04:00
bca9157405
Correct fix bond/swap doc page
2021-09-02 14:10:43 -04:00
c186b24292
avoid segfaults due to uninitialized data
2021-09-01 21:47:39 -04:00
495f424a67
apply clang-format to pair_lj_cut.cpp so it can serve as example
2021-09-01 20:08:06 -04:00
e6d7a544e2
remove whitespace from comma separated arguments to variable functions
2021-09-01 14:02:35 -04:00
9085662e2b
Merge pull request #2899 from akohlmey/next_patch_release
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Step version strings for the next patch release
2021-08-31 19:43:41 -04:00
66008a519b
Merge pull request #2913 from akohlmey/last-minute-fixes
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Some last minute fixes for the next patch release
2021-08-31 18:24:17 -04:00
000b4c5fda
integrate fix ttm/grid properly into the documentation
2021-08-31 16:20:21 -04:00
c567f33cc1
apply spelling fixes and update formatting a little
2021-08-31 16:17:03 -04:00
ae2f0ef18d
whitespace
2021-08-31 16:05:11 -04:00
e9ef26c2be
Merge branch 'master' into last-minute-fixes
2021-08-31 16:03:50 -04:00
6448f44fa5
Merge pull request #2914 from rbberger/doc_updates
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Minor documentation updates
2021-08-31 15:59:34 -04:00
08eb3345af
silence some compiler warnings
2021-08-31 15:11:46 -04:00
6b243845c0
update HIP preset for CMake
2021-08-31 15:11:37 -04:00
b8ed4b28b3
add test for fix adapt with hybrid pair
2021-08-31 14:28:09 -04:00
c66a51bca1
fix bug in fix adapt: reinit must be called for the top-level pair/bond style
2021-08-31 14:23:13 -04:00
888d6fd9b4
small update
2021-08-31 14:20:52 -04:00
191e4671b6
Add section about how to output YAML or JSON
2021-08-31 11:28:13 -04:00
