12b379df36
improve MEAM file detection in pair_coeff command, get rid of ERRFMT()
2020-06-15 08:18:11 -04:00
4a2d3e95cb
Replace Atom::count_words with utils::count_words
2020-05-20 15:53:19 -04:00
b12b69f6dc
silence compiler warning
2020-05-03 04:55:35 -04:00
2a7f690bf2
refactor error code handler to avoid possible string overflows and handle out of range argument
2020-03-27 21:09:20 -04:00
d37e7a5025
fix whitespace issues
2020-03-27 21:08:43 -04:00
8456f3f2ec
MEAM/C: refactor file reading with MPI, scope locals accordingly
2020-03-26 17:20:23 +01:00
9e0e046eb2
MEAM/C: improve error messages and documentation
2020-03-26 17:20:23 +01:00
2714fad178
Merge branch 'master' into collected-small-changes
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# Conflicts:
# doc/src/Build_development.rst
2020-03-18 20:59:16 -04:00
c1268bd1ec
remove dead code
2020-03-17 18:55:05 -04:00
66f730b895
setting const on return value has no effect
2020-03-17 18:53:10 -04:00
649a8cc01a
Fix typo
2020-03-14 13:57:48 +09:00
50aa52fc9c
replace (evil) tabs with blanks
2020-01-14 15:08:56 -05:00
394e5459b6
correct whitespace issues in pair_meamc.cpp
2020-01-06 15:16:08 -05:00
a231197c10
MEAM/C: remove unused variable alias
2019-12-17 21:55:50 +01:00
81fb0d613f
* This commit includes the addition of new reference structures such as
...
ch4: methane-like structure only for binary system.
dia3: diamond structure with primary 1NN and secondary 3NN inteation
tri: H2O-like structure that has an angle
zig: zigzag structure with a uniform angle
lin: linear structure (180 degree angle)
** tri, zig, and lin reference structures require angle information (in degree)
such as the following.
theta = 109.5
2019-12-03 19:36:35 +01:00
ce05ed4cca
MEAM/C: infer z parameter from lattice structure, eliminates possible user mistakes
2019-12-03 18:06:34 +01:00
7e14dda789
MEAM/C: warn if z given and expected by lattice do not agree
2019-12-03 18:06:29 +01:00
2c65659421
MEAM/C: implement scaling factor for reversible scaling calculations
2019-12-03 18:06:29 +01:00
204529bcaf
MEAM/C: remove unused vars, refactoring for extensibility
2019-12-03 18:06:29 +01:00
cd6d2c55d1
MEAM/C: helper function for x=1
2019-12-03 18:06:29 +01:00
b6b022b610
whitespace cleanup: remove trailing blanks
2019-11-03 11:03:39 -05:00
47fc31d005
move inline functions to the only place they are used. no need to use size_t for indices that are small
2019-07-30 14:21:53 -04:00
b5fea1f4a7
no need to zero out Ec_meam twice
2019-07-11 09:19:26 -04:00
c5044d6484
continuing include file handling cleanup
2019-07-10 08:49:16 -04:00
06dcc9e283
Merge branch 'master' into improve-include-consistency
...
# Conflicts:
# src/USER-MESO/atom_vec_tdpd.cpp
2019-07-09 14:50:00 -04:00
7efb42f0d3
MEAM/C: code optimization for faster codegen
2019-07-05 12:03:43 +02:00
0d4bb86183
MEAM/C: code commenting
2019-07-05 12:03:43 +02:00
8dcb42d49c
Check MEAM parameters for t0=1.0, mention this fact in documentation
2019-07-05 12:03:43 +02:00
2f72b9f120
Factor out embedding function, make sure documented logic for emb_lin_neg is obeyed
2019-07-05 12:03:43 +02:00
17602b4c26
some more include file cleanup.
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include cstdlib where functions like atoi() are used
remove unneeded include statements from headers
2019-06-27 01:02:17 -04:00
3070a11041
guard against extracting too many elements from the MEAM library into the statically sized arrays
...
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
