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d6eaf73db1
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Merge pull request #1307 from akohlmey/next-patch-release
Patch release 1 February 2019
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2019-02-01 20:22:18 +01:00 |
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bc2eeaf22a
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remove extraneous atom->delete_callback()
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2019-01-31 19:10:14 -05:00 |
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5c927d484e
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add missing atom->delete_callback()
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2019-01-31 19:09:59 -05:00 |
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a9f8b17cbd
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Merge pull request #1282 from akohlmey/collected-small-changes
Collected small changes and bugfixes for the next patch release
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2019-02-01 00:24:15 +01:00 |
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f28ab59695
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output bounding box info for regions, if present
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2019-01-31 18:12:56 -05:00 |
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2e60e461a0
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must convert regions bounding box to lattice coordinates before checking to reduce lattice creation range
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2019-01-31 18:12:37 -05:00 |
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7606529f03
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Merge pull request #1302 from akohlmey/combined-user-fep-soft-updates
Combined USER-FEP related updates
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2019-01-31 22:57:51 +01:00 |
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cdb07f9f06
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Merge pull request #1310 from akohlmey/reaxc-with-qeq-shielded
Support using fix qeq/shielded with pair style reax/c
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2019-01-31 22:57:31 +01:00 |
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0cce3387bb
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Merge pull request #1285 from Adrian-Diaz/4D-grow-memory
Added 4D memory grow routine
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2019-01-31 17:32:45 +01:00 |
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327ca344ff
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make fix qeq/shielded fully compatible with pair style reax/c as a replacement for fix qeq/reax
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2019-01-31 13:49:05 +01:00 |
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ae6fb92478
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whitespace cleanup
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2019-01-31 12:02:43 +01:00 |
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8338969af5
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bugfix for create_atoms region optimization
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2019-01-31 11:46:03 +01:00 |
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ef5c327f74
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Merge branch 'master' into collected-small-changes
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2019-01-31 11:45:15 +01:00 |
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06d5c1d62f
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Merge pull request #1279 from akohlmey/create-atoms-bounding-box
Optimize performance of create_atoms for large boxes and small regions
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2019-01-31 09:39:55 +01:00 |
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a59a385d6e
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fix storage size for internal compute ids in fix plumed
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2019-01-31 02:55:37 -05:00 |
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ee5f39d895
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Patch release 1 February 2019
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2019-01-30 16:16:32 -05:00 |
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1d6bf1ea7d
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add overlooked entry to Purge.list
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2019-01-30 18:05:10 +01:00 |
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136e247cd8
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compute entropy/atom - Use NL with ghost atoms only with avg yes
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2019-01-30 14:59:23 +01:00 |
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f7bb48102f
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Fix in extract() method of pair_thole
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2019-01-29 18:03:12 +01:00 |
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bad6c8aa35
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Patch release 30 January 2019
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2019-01-29 13:37:50 +01:00 |
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8c323a7056
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fix issue in USER-PLUMED due to incorrectly copying strings
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2019-01-26 05:58:41 -05:00 |
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fb30d2d078
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Merge pull request #1303 from pastewka/19_dump_nc1
ENH: Output computes/fixes of with arbitrary number of columns to NetCDF
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2019-01-25 10:42:46 +01:00 |
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e83600eee3
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make naming of extract-able parameters consistent across similar pair styles (a/b/cparm -> a/b/c)
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2019-01-24 10:54:17 -05:00 |
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536e34974a
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Merge branch 'soft_class2_potentials' of https://github.com/evoyiatzis/lammps into combined-user-fep-soft-updates
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2019-01-24 15:33:30 +01:00 |
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57b804eecf
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Merge pull request #1301 from stevenvdb/add-user-yaff
Fix mistake in mixing rules for mm3/switch3
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2019-01-24 14:16:36 +01:00 |
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a432b668f6
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Fix mistake in mixing rules for mm3/switch3
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2019-01-24 13:52:46 +01:00 |
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985913bce2
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Merge pull request #1297 from stevenvdb/add-user-yaff
Add USER-YAFF package for MOF simulations with QuickFF
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2019-01-24 11:05:55 +01:00 |
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f88c5e147a
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Merge pull request #1298 from jrgissing/bond/react-distance_constraints
Bond/react: add reaction constraints support
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2019-01-24 10:55:22 +01:00 |
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f2544fa738
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remove (evil) tabs
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2019-01-24 04:44:54 -05:00 |
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5f3a7cbc33
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MAINT: Replaced special character with a space.
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2019-01-23 11:29:49 +01:00 |
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7a10ac2019
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bond/react:reaction_constraints
introduce a distance constraint between any two reaction-site atoms, in order for reaction to occur
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2019-01-22 23:14:58 -07:00 |
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54a481ef1f
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use correct pair style name in comment about error messages
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2019-01-22 12:33:17 -05:00 |
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9caf0ce3e1
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add USER-YAFF package to build system
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2019-01-22 12:17:04 -05:00 |
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794bf5084c
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Implementation and documentation for USER-YAFF package
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2019-01-22 10:09:10 +01:00 |
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0fde0f99bc
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ENH: Support for outputting computes and fixes with arbitrary number of columns.
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2019-01-21 23:04:22 +01:00 |
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e5b86910e9
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Merge branch 'master' of https://github.com/lammps/lammps into kk_snap
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2019-01-18 12:03:09 -07:00 |
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b3747ce99b
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Fix some issues in new version of pair_snap_kokkos_impl.h
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2019-01-18 11:58:10 -07:00 |
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037cdfe046
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Merge pull request #1291 from stevenvdb/bugfix_improper_virial
Fix bug in virial calculation for impropers fourier and umbrella
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2019-01-18 13:51:04 +01:00 |
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94dc5e1133
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bond/react: strict reaction limit
also, fixes a bug in the 'serial' build introduced in #1099, wherein no reactions could occur in some cases
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2019-01-17 23:13:21 -07:00 |
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6702f65fbb
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Fix mistake in virial calculation for improper_fourier and improper_umbrella
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2019-01-15 10:06:42 +01:00 |
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b0af54ac37
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bond/react:limit reaction occurrences
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2019-01-13 00:07:03 -07:00 |
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a3b45d789a
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correct local/aligned storage issue in airebo/intel macros for vecorization
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2019-01-11 10:08:06 -05:00 |
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15b475690c
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fix memory leak in fix bond/react
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2019-01-10 17:09:30 -05:00 |
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cf00346db4
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detect when something tries to delete a callback that was never added
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2019-01-10 16:52:40 -05:00 |
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4155b88468
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fix 2 bugs in fix bond/react
- correct logic when deleting internal fix
- remove line attempting to dele a callback to Atom(), that was never added
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2019-01-10 16:51:30 -05:00 |
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bedbf408f7
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use per-target unique temporary name to avoid corruption when creating lmpinstalledpkgs.h from concurrent builds
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2019-01-10 16:50:00 -05:00 |
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6f8c544a7d
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add option to print_var_error() function to delegate errors to error->one() instead of error->all()
this change is applied to cases that may happen on individual ranks only, e.g. out-of-range access, division by zero, invalid argument.
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2019-01-10 16:50:00 -05:00 |
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48cbfc2b1b
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Update README
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2019-01-10 09:09:09 +01:00 |
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8387b2953b
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bond_react:correctly delete internally-created fixes
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2019-01-09 23:14:24 -07:00 |
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4377662a1e
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Added 4D memory grow routine
Added a 4D memory grow routine that will be required in possible future patches.
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2019-01-09 17:28:42 -05:00 |
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