36c2947de7
silence compiler warnings
2020-12-07 01:06:47 -05:00
0f27ba34b0
whitespace
2020-11-30 13:33:09 -05:00
76f43f4c57
Merge pull request #2440 from evoyiatzis/bond_gaussian
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Bond & angle styles gaussian
2020-11-29 10:13:51 -05:00
5e75b8d58c
Merge branch 'master' into jstewa-snl/master
2020-11-25 16:04:38 -05:00
6932426973
update src/USER-MISC/README
2020-11-25 15:59:08 -05:00
abdfcceab2
Merge branch 'master' into bond_gaussian
2020-11-25 15:50:54 -05:00
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
a04faff152
Merge branch 'master' of github.com:lammps/lammps
2020-11-05 10:03:06 -07:00
cafe9c3500
source files for gaussian angle_style
2020-11-02 14:52:46 +01:00
6c020f4cfa
Update bond_gaussian.cpp
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removing "this->" construct from source file
2020-10-23 09:20:59 +02:00
91bf2e5983
Update README
2020-10-22 11:32:44 +02:00
4e728ca81f
Update bond_gaussian.cpp
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deleting white spaces
2020-10-22 11:07:20 +02:00
6df9006689
Add files via upload
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source code for gaussian bond_style
2020-10-22 10:54:43 +02:00
f8bf4989f4
update URLs from http:// to https://
2020-10-21 17:04:23 -04:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
cc90596183
fix link to documentation
2020-10-21 10:49:01 -04:00
7fdf70c960
Merge branch 'master' of github.com:lammps/lammps
2020-10-13 19:10:32 -06:00
2ea61b21f8
fix small memory leaks
2020-10-01 18:11:19 -04:00
cbc529881c
support hybrid atom styles in in fix propel/self
2020-09-30 14:07:46 -04:00
7e68746ebe
use safe reader function
2020-09-25 22:16:19 -04:00
172bb6050a
use safe read function
2020-09-25 22:08:22 -04:00
9b28280668
Cleaned up the #include statements section
2020-09-24 19:27:53 -06:00
f40ae1ad0c
Replacing pow() with MathSpecial::square()
2020-09-24 18:05:13 -06:00
476d58628f
Initializing variables to (nullptr)
2020-09-24 17:40:54 -06:00
01e4f51455
Changing atof() to utils::numeric()
2020-09-24 17:25:59 -06:00
ff3637c88c
Added the line: delete [] energy_coh_in
2020-09-24 16:58:14 -06:00
808b8bf431
Merge branch 'master' of github.com:lammps/lammps
2020-09-24 16:12:50 -06:00
7d0650a09c
Delete fix_elec_drag.h
2020-09-24 15:28:14 -06:00
0b7e5601e0
Delete fix_elec_drag.cpp
2020-09-24 15:27:56 -06:00
f5635208e3
Modified the fix_elec_drag.* name to fix_electron_stopping_fit.* to align with and distinguish from existing fix_electron_stopping.*
2020-09-23 17:14:14 -06:00
6392d24411
Added an electronic stopping fix (fix_elec_drag.*) to USER-MISC/, with corresponding examples in examples/USER/misc/
2020-09-23 16:36:12 -06:00
29a7d598ac
update formatting style to be more consistent
2020-09-21 02:04:58 -04:00
f5998692d0
Merge branch 'master' into math_eigen
2020-09-15 21:37:05 -04:00
0f6a34775c
Merge branch 'master' into symbolic-atom-constants
2020-09-15 17:44:31 -04:00
1597cd5dcb
T2345: After examining comments changed by batch conversion of NULL
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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
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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
9d0c3bc665
replace some numeric constants in Atom and AtomVec classes with enumerators
2020-09-11 19:07:55 -04:00
eb6f7f9740
Merge branch 'master' into math_eigen
2020-09-06 10:59:20 -07:00
57f82abae3
updated all code in LAMMPS to use the open-source "math_eigen.h" instead of "math_extra.h". Code in "lib" now uses its own abbreviated local version of the "math_eigen.h" file (which is named "jacobi_pd.h"), since it is not clear how code from "lib/" can access the code in "src/"
2020-09-05 01:39:27 -07:00
bb7447363c
more include cleanup and IWYU tweaks
2020-09-04 07:22:39 -04:00
2e0af2fdce
some more second pass cleanup
2020-09-04 00:46:23 -04:00
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
35cb41147a
update date
2020-09-01 14:16:06 -04:00
75b3bbd657
modernize
2020-09-01 10:09:34 -04:00
c18eccad39
force -> utils::
2020-09-01 11:25:25 +02:00
2f182b4606
force-> -> utils::
2020-09-01 11:24:06 +02:00
0541996919
Merge branch 'master' into master
2020-09-01 10:59:03 +02:00
4396dbd9a3
move Force::open_potential() to utils::open_potential()
2020-08-29 22:37:14 -04:00
