a42c68892f
address memory leak and C versus C++ programming issues in pair style polymorphic
2020-06-18 13:09:58 -04:00
bfe42e3fbe
make sure delete gc[n] is safe
2020-06-18 12:40:08 -04:00
8816d7fe3e
plug small memory leak in pair style eam/cd
2020-06-18 11:52:33 -04:00
547137f737
remove unused code
2020-06-17 23:48:09 -04:00
27912754c4
Merge branch 'master' into collected-small-changes
2020-06-17 21:18:29 -04:00
39b61fbdbe
add exit() to one() functions since compilers may not recognize that MPI_Abort() does not return.
2020-06-17 01:30:41 -04:00
d990c1e7c0
simplify through using {fmt}
2020-06-17 01:25:22 -04:00
32c1dcf44f
improve match for "id" first checks
2020-06-17 01:25:06 -04:00
db469b5cfd
plug memory leak in AtomVec classes
2020-06-17 01:24:36 -04:00
47b589bdc6
add [[ noreturn ]] attributes to functions in the Error class that do not return
2020-06-16 18:30:04 -04:00
d8fbb5a16b
Merge branch 'commands-tests' into collected-small-changes
2020-06-16 16:39:33 -04:00
73a7fb53ff
add infrastructure and first example for testing standalone LAMMPS input commands
2020-06-16 12:52:35 -04:00
9d74984144
Fix whitespace
2020-06-16 07:20:09 -04:00
37a0999826
add units metadata check to legacy potential file reading method
2020-06-16 06:36:26 -04:00
7a00ec90e5
Merge pull request #2134 from akohlmey/next_lammps_version
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Update version strings for next patch release
2020-06-15 18:20:17 -04:00
30100d33c6
get rid of tabs and trailing whitespace
2020-06-15 17:37:45 -04:00
c987dfb2c9
Merge pull request #2156 from akohlmey/collected-small-changes
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Collected changes for the next patch release
2020-06-15 14:40:27 -04:00
e083416dd8
Merge pull request #2159 from akohlmey/potential-unit-tag
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Add a units consistency check by adding a UNITS: tag to potential files.
2020-06-15 13:55:20 -04:00
868e5450db
Merge branch 'patch-1' of github.com:cjknight/lammps into collected-small-changes
2020-06-15 12:13:25 -04:00
9aee8d41bd
Merge branch 'master' into collected-small-changes
2020-06-15 12:12:45 -04:00
71c075e0e4
Update atom_vec_sph.cpp
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Looks like one 'de' wasn't renamed to 'desph' in recent commit.
2020-06-15 10:55:18 -05:00
70e809895f
Merge pull request #1873 from iafoss/feature-cnt
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Tubular potential force field package for carbon nanotubes
2020-06-15 11:41:56 -04:00
12b379df36
improve MEAM file detection in pair_coeff command, get rid of ERRFMT()
2020-06-15 08:18:11 -04:00
a7e2cc3320
initialize _need_tag differently.
2020-06-14 23:14:22 -04:00
59dcf2d7f9
make sure _need_tag in intel buffers is always initialized for all precision settings
2020-06-14 21:40:29 -04:00
753e2b00cf
potential file metadata may only be in the first line of a file.
2020-06-14 19:59:17 -04:00
2f5587da53
use std::string.empty() instead of comparing to ""
2020-06-14 17:25:20 -04:00
2a25fe16e7
fix delete[] vs. free() issue with pair styles eam/fs, eam/alloy, eim
2020-06-14 17:23:42 -04:00
21e34c5c76
Merge branch 'small-typo' of github.com:aatxutegi/lammps into collected-small-changes
2020-06-14 10:36:06 -04:00
03bf678e70
Small type at the Z rotation matrix member
2020-06-14 16:02:50 +02:00
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
2e844971a8
extend PotentialFileReader class to check for a UNITS: tag and error out if it doesn't match the current units
2020-06-14 06:23:49 -04:00
0481184862
add utility function to get the units tag value from a potential file
2020-06-14 06:22:47 -04:00
daae6ea97f
whitespace fix
2020-06-13 11:24:17 -04:00
00ebbb311a
whitespace fixes
2020-06-13 01:40:34 -04:00
8d5452d653
must use fabs() instead of abs() on floating point values. update cauchystat example logs
2020-06-13 01:39:55 -04:00
e9a9c7e53d
avoid using $(shell...) in master makefile thus execute faster and become independent of shell commands
2020-06-13 00:29:11 -04:00
dfc250339e
move release date (again)
2020-06-12 23:49:47 -04:00
49556edd50
Remove unnecessary allocation
2020-06-12 12:39:03 -06:00
497e30af82
fully integrate and update USER-MESONT docs. Add notes about C++ pair style and download of potential files
2020-06-12 09:02:56 -04:00
e52a05f525
whitespace fixes
2020-06-12 08:26:25 -04:00
e3f8af6cec
Merge remote-tracking branch 'github/master' into feature-cnt
2020-06-12 08:25:52 -04:00
0c23fcae91
Merge pull request #2149 from jtclemm/sort-atom-callbacks
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Sort atom callbacks
2020-06-12 08:22:02 -04:00
55089df679
add a few missing typecasts
2020-06-12 07:01:32 -04:00
ba5e78b97a
move pair style mesocnt example to the USER-MESONT folder. unbundle potential file
2020-06-12 06:33:45 -04:00
cf359dede2
Merge pull request #2139 from akohlmey/fetch-potentials
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Add feature to transparently download external potential files when packages are enabled
2020-06-12 06:28:42 -04:00
d61d8899ff
Merge branch 'fetch-potentials' into feature-cnt
2020-06-12 05:54:45 -04:00
cf5c748fb4
Merge branch 'master' into feature-cnt
2020-06-12 05:53:17 -04:00
22ed175632
Merge pull request #2151 from akohlmey/move-ubuf-to-lmptype
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Move definition(s) of union ubuf to lmptype.h
2020-06-12 05:51:41 -04:00
53e0cc1b88
remove dead code, fix up a few details and reduce compiler warnings
2020-06-12 05:35:50 -04:00
