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b4b071ee60
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modernize fortran code in eam_database to replace features no longer allowed in fortran 2018
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2019-10-21 03:12:17 -04:00 |
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08b55c4ca5
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silence compiler warning
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2019-10-20 19:00:54 -04:00 |
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c144b1af71
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fix typos
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2019-10-20 18:42:22 -04:00 |
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6767fa5604
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update supported plumed library to version 2.5.3
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2019-10-20 16:27:32 -04:00 |
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67512f8afc
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remove bogus POEMS header files from AtC lib folder
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2019-10-20 16:13:03 -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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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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f4fcd2a911
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flag that MESSAGE package is not compatible with -DLAMMPS_BIGBIG
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2019-10-19 09:50:07 -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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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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bb21847f8a
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have sphinx configuration switch math formula renderer for epub
this still needs work, that has to be done after we switched to RST
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2019-10-18 04:47:18 -04:00 |
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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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d9d22658fd
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Merge pull request #62 from giacomofiorin/fix-compiler-warnings
Enable COLVARS_LEPTON for make, update build doc for USER-COLVARS
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2019-10-18 08:41:10 +02:00 |
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693e34b587
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Print parsed compiler flags, some cosmetic changes for added consistency
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2019-10-17 22:53:13 -04:00 |
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c578e4e7fc
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Enable COLVARS_LEPTON for make, update build doc for USER-COLVARS
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2019-10-17 22:48:57 -04:00 |
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27d3d44297
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step version number, year, and changelog to reflect fixed bug.
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2019-10-17 09:30:08 -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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108b9a0a36
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USER-MOLFILE cannot be configured with CMake 2.8.12, requiring 3.10.
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2019-10-17 06:33:13 -04:00 |
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9a4f208e4e
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need to enable C compilation to detect BLAS/LAPACK on CMake 2.8.12
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2019-10-17 06:32:35 -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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e4c77f047f
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document COLVARS_LEPTON flag to CMake configuration
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2019-10-16 16:19:12 -04:00 |
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4e6f83ced2
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Merge pull request #1726 from akohlmey/singularity
Add Singularity definition files suitable for compiling and debugging LAMMPS
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2019-10-16 21:12:22 +02:00 |
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437c0e59f2
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Merge pull request #1724 from lammps/lepton-cxx11-handling
Upgrade Lepton library, handle its C++11 requirement
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2019-10-16 21:11:00 +02:00 |
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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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10031e91bd
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Update false_positives.txt
Added the name of Mattice in the list
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2019-10-16 20:25:53 +02:00 |
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38c819c281
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Update compute_gyration_shape.txt
Addition of a textbook where the computed quantities are presented in more detail
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2019-10-16 20:12:46 +02:00 |
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2c9ae7ab4b
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Add -DCOLVARS_LEPTON, track user's choice via DISABLE_CXX11_REQUIREMENT
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2019-10-16 08:35:37 -04:00 |
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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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4aa47386ea
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make handling of (temporary) C++11 check disabling define behave consistent across CMake versions
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2019-10-15 18:42:59 -04:00 |
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6b0aba9db0
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Merge pull request #1725 from charlessievers/fix_gjf_bugs
Fix gjf bugs
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2019-10-16 00:36:08 +02:00 |
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45e8a41704
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document support for r-RESPA in pair style zero
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2019-10-15 17:34:37 -04:00 |
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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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