8c4918457f
consistently compare atom->molecular against enumerator constants
2021-03-14 01:25:22 -05:00
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.
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this will silence a lot of static code analysis warnings
2021-02-02 17:27:04 -05:00
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
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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
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
18bc389339
print warning, when mixed pair coeffs were set explicitly but are not written in data file
2020-08-04 07:18:48 -04:00
b29b3d52f6
initial implementation of automated unit conversion.
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this includes a tester program and implementation into pair style tersoff
2020-06-22 17:57:05 -04:00
c1d61edbcf
Add unit style consistency check to pair_write and bond_write commands.
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When a new table file is created, a line with DATE: and UNITS: tags is added
When a table is appended to an existing file, the DATE: is printed and the UNITS: tag is checked for consistency
The command aborts with an error, if the units do not match.
2020-06-14 07:56:39 -04:00
54a8b4e08b
more local buffers removed and file error status added.
2020-06-04 20:14:19 -04:00
79f9ede38a
print warning when using pair_write on EAM pair style
2020-01-16 16:51:32 -05:00
3525c13653
need to make certain, that cvflag_atom is always initialized
2019-11-19 16:36:09 -05:00
6b94126f67
change flag name in pair.h: cntratmstressflag -> centroidstressflag
2019-11-13 18:37:48 +09:00
3258a14923
initial support for par-atom centroid virial in pair styles
2019-11-11 18:46:59 +09:00
9a849a4d4f
Merge branch 'master' into master
2019-08-19 15:55:39 -06:00
226e68a784
Rename Pair::pairTensor() => Pair::hessian_twobody()
2019-07-12 22:42:23 -04:00
256531a29a
put implementation header first for all remaining main folder source files
2019-07-03 19:34:13 -04:00
11708c8f96
continue cleaning up include files based on IWYU
2019-07-02 15:10:52 -04:00
ef1b62a422
rename single2nd => single_hessian
2019-07-01 20:44:03 -04:00
7a56a4be24
add option to pair_modify to explicitly turn off F dot r
2019-06-21 14:18:18 -04:00
87e6fda820
Merge remote-tracking branch 'upstream/master'
2019-06-19 18:52:47 -04:00
622cfd5718
Add single2nd_enable flag for Pair
2019-06-14 14:12:09 -04:00
56ae35fb1a
Address feedback on PR #1503
2019-06-12 13:09:33 -04:00
a696b26301
Merge branch 'clean-master2' of github.com:julient31/lammps into pppm_spin
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Conflicts:
src/SPIN/pair_spin_exchange.cpp
src/atom.cpp
src/pair.cpp
2019-04-19 15:02:25 -06:00
26c40a262d
Merge remote-tracking branch 'upstream/master'
2019-03-29 11:46:28 -04:00
2fa6e913ef
Merge branch 'master' into gran_mods
2019-03-28 11:46:44 -04:00
3cc740b9d3
handle granular specific pair style flags consistently and make sure they are never accessed uninitialized
2019-03-28 11:46:04 -04:00
de893c8cdd
Merge remote-tracking branch 'upstream/master'
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Conflicts:
doc/src/compute.txt
2019-03-27 10:05:04 -04:00
2f20581b29
Merge pull request #1374 from akohlmey/collected-small-fixes
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Collected small changes for the next patch release
2019-03-25 13:15:45 -04:00
1e8ccb1774
initialize setflag and cutsq pointers to NULL, so they are not accessed uninitialized by accident
2019-03-22 04:54:06 -04:00
06a57dd659
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
eaf2ca9c84
Merge pull request #1272 from lammps/utility-functions
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Add library of utility functions to make LAMMPS code simpler and more consistent.
This is the first part of multiple pull requests that will add some more of these functions and will apply them to more of LAMMPS.
2019-02-13 16:30:46 +01:00
b417cfda9b
removed dead code and reduce compiler warnings about unused parameters
2019-02-03 11:36:41 -05:00
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
