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f7a6edd5f9
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fix typos
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2019-10-25 15:32:12 -04:00 |
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5f39771f28
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use fdotf consistently and not fdotfloc.
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2019-10-25 15:24:17 -04:00 |
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9588de08e3
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not using fdofloc, so store results in fdotf
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2019-10-25 15:22:39 -04:00 |
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a54f191c2a
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revert changes to force tolerance computations
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2019-10-25 15:06:19 -04:00 |
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22288e06b7
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Merge branch 'master' into fix-compiler-warnings
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2019-10-25 14:07:50 -04:00 |
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33b14891ab
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Merge pull request #1730 from ohenrich/user-cgdna
USER-CGDNA quasi-unique base pairing
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2019-10-25 13:45:29 -04:00 |
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d805c7db33
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Merge pull request #1733 from wmbrownIntel/intel-cpp11-make
Adding -std=c++11 specifier to Intel Makefiles
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2019-10-25 13:43:26 -04:00 |
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3d7881b3d7
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Merge pull request #1734 from jrgissing/arrhenius_constraint
Bond/react: Arrhenius constraint
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2019-10-25 13:42:28 -04:00 |
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b705525734
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resolve unused parameter warnings in USER-ATC package
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2019-10-20 13:36:06 -04:00 |
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d429143589
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bond/react: Arrhenius constraint
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2019-10-19 22:15:52 -06:00 |
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118c2e5be3
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missed one unchecked call to ftruncate()
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2019-10-19 16:36:13 -04:00 |
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fd9da6f934
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make use of utils::sfgets() in a few more places
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2019-10-19 13:26:55 -04:00 |
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d8c86d9abc
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avoid buffer overflow
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2019-10-19 11:46:00 -04:00 |
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fb37c6eb17
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reorder initialization to match definition
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2019-10-19 11:45:45 -04:00 |
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0c433d5773
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update formatting to not be misleading
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2019-10-19 11:45:26 -04:00 |
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95c515420a
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remove dead code
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2019-10-19 11:44:56 -04:00 |
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bf537dedf5
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check status of ftruncate() in ave/* fixes
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2019-10-19 10:49:05 -04:00 |
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73892711a5
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mass replace calls to fread() with utils::sfread()
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2019-10-19 09:25:49 -04:00 |
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e057ae186f
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fix off-by-one errors in ndx_group
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2019-10-18 18:22:14 -04:00 |
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e2988c5c20
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refactor sfgets() and sfread() to both allow NULL filenames and guess from /proc if needed and possible
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2019-10-18 17:55:28 +02:00 |
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34899ad8b6
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some more OpenMP related warnings squashed and code simplified
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2019-10-18 17:17:04 +02:00 |
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d1bf4d5793
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reduce warnings related to OpenMP with clang
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2019-10-18 16:52:16 +02:00 |
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ed208fa4cf
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reduce some more compiler warnings
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2019-10-18 16:16:43 +02:00 |
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4e5520ced6
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remove some dead code and reduce compiler warnings in SNAP package
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2019-10-18 16:05:39 +02:00 |
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a3f7d04199
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no need to overload Pair::init_style() when doing exactly the same in USER-CGDNA styles
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2019-10-18 16:05:14 +02:00 |
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d684b70555
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reduce compiler warnings in USER-AWPMD
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2019-10-18 15:57:07 +02:00 |
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5b47b0b098
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formatting and reduce compiler warnings
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2019-10-18 07:14:35 -04:00 |
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f0a3628a00
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reduce compiler warnings
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2019-10-18 07:14:16 -04:00 |
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dee631878d
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refactoring of SPIN pair class initialization to increase code reuse
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2019-10-18 07:13:42 -04:00 |
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dcb1b6500b
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allow regexp matches for Modify::find_fix_by_style() and consolidate usage of searching for fixes
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2019-10-18 06:59:27 -04:00 |
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3017f78e2e
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Adding -std=c++11 specifier to Intel Makefiles
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2019-10-18 03:22:41 -07:00 |
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24b54026e2
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fix some more fgets() related warnings in pair style airebo
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2019-10-18 02:42:50 -04:00 |
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fe20490891
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more use of utils::sfread()
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2019-10-17 17:06:12 -04:00 |
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c6f637f78f
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Merge branch 'master' into user-cgdna
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2019-10-17 18:40:50 +01:00 |
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63cb0775ef
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handle the case where /proc/self/fd/# does not exist (anymore)
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2019-10-17 13:17:19 -04:00 |
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cad6293078
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use new utils::sfread() utility function in several classes
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2019-10-17 11:29:08 -04:00 |
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d1581f20a9
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Modified initialisation of sequence-dependent stacking and h-bonding strength
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2019-10-17 15:26:32 +01:00 |
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7d1cd63e1d
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added a safe fread variant with error checking.
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2019-10-17 09:46:18 -04:00 |
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595aa7dff3
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fix segfault in atom map hash when using "clear".
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2019-10-17 09:29:21 -04:00 |
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09c15ee630
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we need int64_t for both LAMMPS_BIGBIG and LAMMPS_SMALLBIG
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2019-10-17 08:15:58 -04:00 |
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68adc56e93
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Merge branch 'master' into fix-compiler-warnings
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2019-10-17 06:03:59 -04:00 |
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7d5bf968f5
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Merge pull request #1728 from evoyiatzis/patch-2
Update compute_gyration_shape.cpp
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2019-10-16 21:10:12 +02:00 |
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d02f806735
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Merge pull request #1727 from yafshar/master
Set KIM pointer appropriately for Energy
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2019-10-16 11:52:44 +02:00 |
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b023e93ac2
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Update compute_gyration_shape.cpp
Correct for squaring the eigenvalues of the gyration tensor and simplifying the expressions for the shape parameters
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2019-10-16 10:19:06 +02:00 |
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44fb441f99
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Merge branch 'master' into user-cgdna
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2019-10-15 22:46:42 +01:00 |
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b9727e0dfa
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add support for single() and r-RESPA to pair style zero
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2019-10-15 17:22:27 -04:00 |
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681a0e12e3
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Set KIM pointer appropriately for Energy
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2019-10-15 15:38:19 -05:00 |
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3ab4be859c
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Merge branch 'master' into fix_gjf_bugs
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2019-10-15 17:16:33 +02:00 |
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37456733bf
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prefer local mpi.h file by using '#include "mpi.h"' instead of '#include <mpi.h>'
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2019-10-15 09:28:34 +02:00 |
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d53b882a5a
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Fixed vfull tally bug in KOKKOS
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2019-10-14 19:28:20 -07:00 |
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