96fa85f61c
alternate implementation of pair/only option (for KOKKOS and GPU)
2020-12-17 22:39:36 -05:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
cebf6d33ba
Merge pull request #2358 from eagunn/iss2345
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Replace instances of NULL with nullptr
2020-09-15 17:41:24 -04:00
0183e999c9
consistently return "memory_usage" as double.
2020-09-15 01:59:58 -04:00
f1ef7d85a8
T2345: Replace instances of NULL with nullptr
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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
f88f4cd60e
more include file updates
2020-09-02 21:44:04 -04:00
4396dbd9a3
move Force::open_potential() to utils::open_potential()
2020-08-29 22:37:14 -04:00
96d8d12a88
replace calls to force->*numeric() with the corresponding utils::*numeric()
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this also removes the now obsolete functions from Force
2020-08-29 20:31:02 -04:00
fcd0b9f78f
move Force::bounds() and Force::boundsbig() to utils.
2020-08-29 18:23:03 -04:00
eae7312680
changes to more PPPM variants for tiled support
2020-08-12 14:25:28 -06:00
8b76e47d6b
support for tiled decompositions in PPPM
2020-08-05 16:44:56 -06:00
94c9cdbc05
print messages about reading potential files only on MPI rank 0
2020-07-27 06:19:35 -04:00
da66516dec
use references when creating styles
2020-07-13 09:40:58 -04:00
1e6e237883
avoid bogus error exit when openting potential files without units
2020-06-29 11:58:26 -04:00
24c3f1f752
fix logic bug triggering failures to read files without UNITS: tag
2020-06-26 07:21:10 -04:00
4824c4608c
add unit conversion checking support to Force::open_potential()
2020-06-25 12:22:29 -04:00
37a0999826
add units metadata check to legacy potential file reading method
2020-06-16 06:36:26 -04:00
586f2c00b0
add missing linefeed character
2020-06-07 10:13:35 -04:00
4f804f58e3
Merge remote-tracking branch 'origin/master' into refactor-table-reading
2020-06-05 16:41:05 -04:00
7df387f7d5
Merge remote-tracking branch 'origin/master' into refactor-table-reading
2020-06-05 12:09:57 -04:00
f547d66104
Merge branch 'master' into more-fmtlib-and-string
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# Conflicts:
# src/write_restart.cpp
2020-06-05 11:13:44 -04:00
4a6d3bc0e0
Move common potentials opening code to utils
2020-06-04 17:18:28 -04:00
4b58e33b1e
remove local buffer for error message in Force class
2020-06-04 15:24:10 -04:00
b27ef02bc2
no local buffers and snprintf() in a bunch of style creation functions
2020-06-04 14:36:56 -04:00
dd11fb3964
remove .c_str() and simplify output in several places
2020-06-03 16:37:30 -04:00
b5b71bbb92
(re-)add example uses of {fmt}
2020-05-26 15:16:35 -04:00
9e7ca428aa
whitespace cleanup: remove (evil) tabs
2019-11-03 11:01:42 -05:00
25b114eeb4
avoid compilation failure without installed packages
2019-10-14 07:56:37 -04:00
29574eaa45
added "likewise" as suggested by @sjplimp
2019-10-11 17:19:47 +02:00
7bf2b99785
print warnings if force styles and topology data are inconsistent
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print a warning if there are bonds/angles/dihedrals/impropers in the
bond topology, but no corresponding style defined.
print an additional warning when special bonds scaling factors
for this kind of interaction is not 1.0 and thus the neighbor list
for pair styles may be affected, too.
2019-10-11 16:18:02 +02:00
7967cb1133
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
96744c4933
more include file cleanup
2019-06-30 15:53:17 -04:00
f190647ab4
use snprintf() instead of sprintf() to avoid buffer overflows when copying style names
2019-06-21 21:23:20 -04:00
b53df3dd63
disable optimization on functions building factories for many entries
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this will speed up compilation and also avoid spurious warnings with gcc 4.4 and later
2019-06-06 20:37:17 -04:00
d640c712f8
apply new utility function to most places creating new styles
2019-04-07 21:18:20 -04:00
bb36e6e3c8
implement some examples for using the utils::strmatch() function and use it for inexact Force::pair_match()
2019-02-01 12:23:06 +01:00
90e125a73a
make error message for input parameter type mismatch more specific to show what is incorrect
2018-12-17 14:03:26 -05:00
7deb1df2b6
split kspace style constructor into plain constructor and settings() method
2018-10-18 16:30:45 -04:00
ca04e8f31c
use snprintf() in a bunch of cases to avoid overflowing fixed size buffers with unchecked strings
2018-09-06 02:57:53 -04:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
28a922b18b
print error message when a pair style was not re-specified after reading a restart
2018-03-19 18:05:47 -04:00
3c94f7d5d1
add pointer Force class to temporarily hold the name of the restarted pair style
2018-03-19 18:03:13 -04:00
c8741f3a01
remove special_bonds extra keyword and refer to read_data and create_box instead
2017-08-10 15:12:56 -04:00
60c3f3d64c
use CHARMM energy conversion factor with new CHARMM pair styles
2017-06-22 09:15:15 -06:00
42bbeb3f16
NULLing pointers after delete
2017-01-04 16:04:05 +01:00
f509f133af
patch 13Dec16: neighbor refactor, Stan pppm/disp bug fix, M Brown INTEL package updates
2016-12-13 17:14:28 -07:00
35753b8f08
add error location propagation to force->bounds() and force->boundsbig()
2016-10-26 15:53:02 -04:00
b190abea39
sync with GH
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15561 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-09-08 20:20:32 +00:00
ddd85f006c
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15369 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-27 14:04:56 +00:00
