d54384dd91
Merge branch 'master' into multi_epcc
2021-04-07 16:34:01 -06:00
0b73ab96d2
avoid replicated code, consolidate variables and element mapping
2021-03-27 12:09:36 -04:00
8c4918457f
consistently compare atom->molecular against enumerator constants
2021-03-14 01:25:22 -05:00
c4ef85ba22
Updating to master
2021-02-05 17:01:32 -07:00
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
d79a2c3a02
Adding collection array, new user arguments, and multi communication
2021-02-02 09:39:13 -07:00
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
...
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
