3070a11041
guard against extracting too many elements from the MEAM library into the statically sized arrays
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this will abort with a meaningful error message and people can fix up their LAMMPS binary as needed.
2019-04-06 16:23:10 -04:00
06a57dd659
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
3b234c167f
USER-MEAMC: fix incomplete clearing of ev variables
2019-03-13 13:53:10 +01:00
1de2f5fc01
make pair style meam an alias of meam/c
2018-12-10 12:12:29 -05:00
1c795a6be3
remove trailing blanks
2018-12-01 21:38:22 -05:00
e5ddc909ad
Fully zero-init MEAM data structure
2018-09-25 14:19:26 +02:00
aefdcd0f94
Silence some warnings
2018-09-25 11:14:42 +02:00
9c27548a5c
more replacing of sprintf() with snprintf()
2018-09-06 10:45:48 -04:00
71bc72ec13
formatting: add additional space to avoid bad syntax highlights
2018-08-27 22:13:43 -04:00
92a4dc25b1
Fix unused params in packages ( #1076 )
2018-08-24 10:42:08 -06:00
f68c6dddb8
Apply modifications to MEAM & MEAM/C as found by Kyung-Han Kang
2018-06-15 12:33:38 +02:00
9d6891823a
some more cosmetic changes
2018-05-05 20:38:22 -04:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
db5a6b272b
Merge pull request #842 from martok/meamc-bugfix
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MEAM/C Improvements/fixes
2018-03-23 13:40:14 -06:00
545e40f107
MEAM/C: Remove unused function
2018-03-19 13:33:58 +01:00
e9ac8ba01e
cleanup embedded or trailing tabs
2018-03-16 13:21:54 -04:00
a25e36abea
Avoid more div by zero in meam/c
2018-03-16 17:45:57 +01:00
59dbb49cf9
remove trailing whitespace
2018-03-16 12:37:27 -04:00
ac97c2156f
Improve style, replace pow(x) with faster square() and cube()
2018-03-16 16:38:23 +01:00
94a923191a
more whitespace cleanup
2018-03-15 22:02:02 -04:00
a1bdea1dd8
avoid division by zero for pair styles meam and meam/c
2018-03-05 14:03:10 -05:00
22f3db4723
remove some dead code and prune argument lists accordingly
2017-07-01 18:16:36 -04:00
a1574fc03d
remove unused variables
2017-07-01 17:55:13 -04:00
d68fb1cbb8
avoid repeated computation of deltaik and deltajk, calls to pow()
2017-07-01 17:49:14 -04:00
060e32973e
another speedup by folding dsij() into meam_force()
2017-07-01 17:07:56 -04:00
a4a15f24bd
fold screen() function into getscreen() and avoid some repeated operations
2017-06-30 18:44:51 -04:00
9dad95d101
performance improvement through moving inlinable functions to header file
2017-06-30 13:04:09 -04:00
5548704700
Move stateless functions to separate module, improve style
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- use static/const
- return instead of ptr-parameter, &ref if more than one return
- replace macros from header with inline functions
- remove useless/old comments
2017-06-30 15:37:26 +02:00
e0939ac795
Re-Run clang-format
2017-06-30 12:28:22 +02:00
8fca667e4b
Change indexing of remaining variables and locals
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- Voigt index tables
- local variables
- remove shims from header
2017-06-26 18:09:11 +02:00
dadd1c8b4d
Remove neigh_f2c/c2f, related cleanup
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- neighbour lists now use C indexing
- removed many arr*v() macros
- removed some unneccessary pointers
- minor reformatting
2017-06-22 19:02:14 +02:00
f092da80a9
Fix some shadowing warnings
2017-06-22 13:28:12 +02:00
5e165e6782
fix array bounds issue due to typo. spotted by GCC.
2017-06-21 13:33:26 -04:00
02625b2855
fix typos introduced in original translation: results are correct again
2017-06-21 18:54:21 +02:00
bb47fa8783
Change indexing of all MEAM element arrays
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- arrays in MEAM class
- eltind setting
- remove fmap translation
2017-06-20 19:56:14 +02:00
c79dc53c6a
code improvement, less pointer params
2017-06-20 19:36:07 +02:00
198fe7ecd7
fix storing of invalid memory pointer
2017-06-20 19:00:57 +02:00
a9f3f90025
fix uninitialized members
2017-06-19 12:51:18 +02:00
3d066283b6
fix compilation, move meam_cleanup to destructor
2017-06-13 19:41:29 +02:00
29e60fa53a
Move rho/gamma arrays to fields of MEAM, remove arguments and arrdim macros
2017-06-13 18:39:40 +02:00
078f2a0a47
Convert/Reindex phir* arrays
2017-06-12 17:41:09 +02:00
9f852f5f58
Improve C++-ness, eliminate some macros
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- fm_exp moved to math_special (exp2 was already there)
- use std::min/max template instead of macros
- use memory->create for dynamic arrays (still 1-indexed with macro)
- remove _ from function names, adjust method visibility
2017-06-11 16:55:41 +02:00
fea28d8028
ensure that allocatable_double_2d types are initialized
2017-06-11 07:29:44 -04:00
afed8bb978
make changes to pass compilation test
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- move MEAM class into LAMMPS_NS namespace
- move inclusion of meam.h header to pair_meamc.cpp to reduce namespace pollution
- use forward declaration for MEAM class reference
- make that class reference a pointer and add a destructor
- replace MAX/MIN macros with versions compatible with older compilers
2017-06-11 07:18:13 -04:00
03c93b31d6
Convert to C++, allow multiple instances
2017-06-11 11:29:24 +02:00
d3f31547f9
Reformat code with clang-format (Mozilla style guide)
2017-06-11 11:29:24 +02:00
7c7468ffc2
Change c->cpp for better integration with makefile
2017-06-11 11:29:23 +02:00
bab292b551
Create package USER-MEAMC
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Step 1: very literal translation of lib/meam
2017-06-11 11:29:23 +02:00
