0b73ab96d2
avoid replicated code, consolidate variables and element mapping
2021-03-27 12:09:36 -04:00
6518c95b71
Consolidated publication list
2021-01-19 20:29:53 -08:00
771497e7a5
Added name to contributing authors, added two new references to citation list
2021-01-19 20:19:20 -08:00
1c6aa9292c
more consistent formatting. remove dead code.
2021-01-19 22:58:35 -05:00
68b9879962
port AGNI pair style changes to USER-OMP version
2021-01-19 22:45:31 -05:00
ade134361e
fix memory leak when using pair_coeff multiple times
2021-01-19 22:26:20 -05:00
b8bec5ae39
switch to memory->create()/destroy() for contigous 2d-allocation
2021-01-19 22:25:58 -05:00
d0ed4e42d8
fix bug corrupting the params data structure on MPI ranks != 0
2021-01-19 22:24:43 -05:00
302b09c470
remove redundant MPI communication
2021-01-19 22:24:01 -05:00
a95ee4c945
fix parallel memmory allocation and communication issue
2021-01-19 21:34:12 -05:00
909664409e
update c++ source format
2021-01-19 21:33:42 -05:00
a66e4d2f5e
fix small memory leak
2021-01-19 21:33:20 -05:00
ad124106e2
update c++ source style to more closely resemble other LAMMPS sources
2021-01-19 21:11:14 -05:00
832a22ee36
Updated file reader
2021-01-19 17:31:10 -08:00
320b5e5c55
Rewrote file-reader to be backwards comaptible with old agni files, reverted Al_jpc.agni
2021-01-19 17:30:11 -08:00
9da847e4c0
Added Axel's suggestions for char* to string, updated potential files
2021-01-19 12:55:03 -08:00
61c177ee63
Merge https://github.com/lammps/lammps
2021-01-19 12:03:11 -08:00
4a65aaf5c1
Revised file reader which still crashes, code cleanup
2021-01-19 12:02:38 -08:00
3cf9a0758f
Cosmetic fixes, start of new potential_reader
2021-01-04 16:25:34 -08:00
382ade15fe
more consistent formatting of for/while loops and if statements
2020-12-30 09:09:08 -05:00
3c79bf7d0f
updated to new version of lammps-master
2020-11-23 11:36:46 -08:00
24d2f05f8f
resolved centroidstressflag conflict
2020-11-23 10:11:53 -08:00
5691ec3dfd
insure cvflag is zero, other tweaks
2020-11-18 15:05:11 -07:00
0876684780
energy/virial flags with CENTROID enum
2020-11-18 12:17:14 -07:00
75608feb55
cleaned pair_agni.cpp
2020-11-12 20:19:13 -08:00
d6ff8dec62
updated pair_agni.cpp
2020-11-12 17:29:24 -08:00
ebf8fd3a84
Added updated AGNI files
2020-11-12 17:09:45 -08:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
1597cd5dcb
T2345: After examining comments changed by batch conversion of NULL
...
to nullptr, I've corrected a small number where it seemed clear
that the previous NULL should have been either "NULL" (where the
code is looking for a string with that value), or null char / null byte
(where the comment is talking about the char/byte that terminates
a c-style string).
Also changed 6 places where the batch change had changed 'NULL ptr'
to 'nullptr ptr'. Now they simply say 'nullptr'.
2020-09-12 09:34:39 -06:00
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
88ddfa4eb0
more IWYU cleanup in packages
2020-09-03 05:20:02 -04:00
6113169a47
IWYU based include statement cleanup
2020-09-02 17:39:34 -04:00
4396dbd9a3
move Force::open_potential() to utils::open_potential()
2020-08-29 22:37:14 -04:00
4a2d3e95cb
Replace Atom::count_words with utils::count_words
2020-05-20 15:53:19 -04:00
3b6a42dc79
clarify the impact of the lack of potential energy in pair style agni
2019-11-26 14:46:32 -05:00
956d21ec0e
update include lists in packages USER-MISC, USER-MOFF, USER-PTM, and USER-SMD
2019-07-10 15:51:57 -04:00
06a57dd659
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
9c27548a5c
more replacing of sprintf() with snprintf()
2018-09-06 10:45:48 -04:00
41fff2979e
Merge pull request #1077 from dschwen/warnings_1076
...
Fix compile warnings when building with pedantic flags
2018-08-27 17:14:34 -06:00
92a4dc25b1
Fix unused params in packages ( #1076 )
2018-08-24 10:42:08 -06:00
4b2629d8ba
recompile/recompute/reinit -> re-compile/re-compute/re-init
2018-08-22 22:18:16 -04:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
a18b4ef4b0
update AGNI potential for Al, reference runs and output and citation
2017-02-24 15:33:13 -05:00
5ff5bc2a6c
avoid issues detected by coverity scan
2016-11-28 21:34:35 -05:00
25d7be5f3d
compute pressure doc change
2016-11-17 16:11:30 -07:00
d0124eac95
optimized data access and using approximate exponential for USER-OMP version
2016-11-12 08:36:27 -05:00
22fc92f9d8
use special ev_tally() function suitable for this kind of force compute
2016-11-11 18:32:55 -05:00
9cc0c8badd
error exit when requested element is not in potential file
2016-11-11 18:10:57 -05:00
9b0987d8c4
first complete implementation of AGNI pair style
2016-11-11 17:32:47 -05:00
e453adaf81
implemented parser for 1 element potential files
2016-11-11 15:53:37 -05:00
