a8c0e8d30a
FERMI GPU hardware is no longer supported by CUDA drivers and toolkit
2020-06-14 11:05:29 -04:00
3083306dbc
remove obsolete inputs and logs
2020-06-14 11:04:00 -04:00
d2404cc88e
replace more potentials with symlinks
2020-06-14 11:02:41 -04:00
78117205ce
make He table potentials canonical and add UNITS: tag
2020-06-14 10:46:56 -04:00
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
758d73e63d
add UNITS: tag to a bunch more potential files
2020-06-14 07:02:55 -04:00
f0fadc1342
document UNITS: tag
2020-06-14 06:44:29 -04:00
41e050aa8a
apply UNITS: tag to a whole bunch of potential files
2020-06-14 06:44:19 -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
d84b4a3fff
Merge pull request #2152 from stanmoore1/kk_snap_mem
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Remove unnecessary memory allocation in Kokkos PairSNAP
2020-06-12 15:28:28 -04:00
49556edd50
Remove unnecessary allocation
2020-06-12 12:39:03 -06:00
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
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
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
5f86bac419
Merge pull request #2144 from rbberger/tokenizer-performance-fixes
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Performance optimization of Tokenizer
2020-06-12 04:20:05 -04:00
3c99471df8
add a few more unit tests for functions in utils
2020-06-12 01:29:42 -04:00
8c470b9e8b
Merge branch 'master' into tokenizer-performance-fixes
2020-06-12 00:43:43 -04:00
6b783d31ad
fix spelling
2020-06-11 21:28:32 -04:00
219a3e4ce2
fix format (again)
2020-06-11 21:27:27 -04:00
bb144f0d1b
Merge branch 'reset-ids-sort' into move-ubuf-to-lmptype
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# Conflicts:
# src/reset_ids.h
2020-06-11 20:12:37 -04:00
965ec37e80
whitespace/format fixes
2020-06-11 20:11:38 -04:00
1e8ef99fa7
use compile time tests instead of runtime checks for skipping 64bit tests on 32bit integers
2020-06-11 19:17:17 -04:00
9ca0d01a5b
silence compiler warnings
2020-06-11 19:05:06 -04:00
a8c1ce98cf
remove trailing whitespace
2020-06-11 19:04:15 -04:00
6274234376
have a single union ubuf definition in lmptype.h and remove others
2020-06-11 18:37:31 -04:00
883a6c5aa1
Addressing include conflict
2020-06-11 16:24:29 -06:00
006f7956c1
Merge remote-tracking branch 'github/reset-ids-sort' into move-ubuf-to-lmptype
2020-06-11 18:11:51 -04:00
fc9bbd4d06
Merge pull request #2121 from rbberger/gran-wall-store-contacts-fix
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Document and fix store_contacts in fix gran/wall and gran/wall/region
2020-06-11 18:04:23 -04:00
bdce720337
Merge pull request #2143 from lammps/hyper-eligible
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fix a bug with checking too early for ineligibilty for biasing
2020-06-11 18:02:19 -04:00
e70f23cdcc
Switching to std::sort
2020-06-11 15:42:37 -06:00
b9303378ac
move pair style mesocnt from USER-MISC to (upcoming) USER-MESONT package
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the remaining documentation and README files will be updated once USER-MESONT is integrated
2020-06-11 17:41:19 -04:00
9ca7091385
Merge pull request #2141 from akohlmey/kokkos-make-arch-case-insensitive
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Make kokkos configuration keywords with gmake case insensitive
2020-06-11 17:20:43 -04:00
77a38c2a0a
remove (unsupported) reference to AMD Ryzen
2020-06-11 17:03:20 -04:00
9896d10d0c
whitespace cleanup
2020-06-11 16:52:38 -04:00
d95859c73b
update hyperdynamics example log files
2020-06-11 16:52:30 -04:00
96a6afd42a
Merge pull request #2148 from akohlmey/kim-echo-log-refactor
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KIM package echo/log refactor and bugfix
2020-06-11 16:46:41 -04:00
765b547a40
Merge pull request #2147 from stanmoore1/kk_sw
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Fix compile error with pair_sw_kokkos
2020-06-11 16:20:03 -04:00
ca424772df
Improving clarity of loops
2020-06-11 14:10:26 -06:00
006ada3a52
Sorting atom callback lists
2020-06-11 14:03:59 -06:00
3a5cdd384f
vector -> array
2020-06-11 14:51:36 -04:00
43d3133583
Whitespace
2020-06-11 14:00:13 -04:00
f25f7fee8d
Only count new words
2020-06-11 13:56:47 -04:00
6a9073a0cb
Add count_words for C-Strings
2020-06-11 13:50:26 -04:00
645d3b61ba
Only count new words
2020-06-11 13:49:58 -04:00
6cb5345cd0
Add optimized version of count_words for default whitespace chars
2020-06-11 13:37:22 -04:00
505cc1036f
refactor KIM package code for using {fmt} and std::string
2020-06-11 13:25:41 -04:00
61d0592e6a
Fix compile error with pair_sw_kokkos
2020-06-11 11:13:36 -06:00
558b9201ac
Fix typo
2020-06-11 12:37:44 -04:00
e9a52a2b1b
More doc updates
2020-06-11 12:30:02 -04:00
