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e9b11e3673
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Added Python version of Zhou04_create_v2.f: create_eam.py and eamDatabase.py in tools/eam_database
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2022-02-12 12:42:54 +01:00 |
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563f98b898
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Some changes in examples directory, nothing important for now
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2022-02-12 12:38:58 +01:00 |
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a77680ac7b
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Merge branch 'develop' into python_use_setuptools
# Conflicts:
# cmake/CMakeLists.txt
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2022-02-12 00:37:03 -05:00 |
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99c1b935b5
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convert OpenCL loader build from ExternalProject_add to ExternalCMakeProject
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2022-02-11 23:49:08 -05:00 |
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eb2fe7d982
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correct inconsistent prototypes
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2022-02-11 23:37:40 -05:00 |
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75dc7125e6
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Update doc of pair sw/mod
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2022-02-12 06:12:12 +02:00 |
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e5dec93a1e
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Update doc of pair ilp/graphene/hbn
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2022-02-12 06:09:29 +02:00 |
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922b240678
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Interlayer Potential for TMDs and Metal Surfaces
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2022-02-12 06:05:11 +02:00 |
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a5fe8b0581
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update OpenCL loader to latest OpenCL spec sources
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2022-02-11 22:01:04 -05:00 |
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a17bdf5652
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silence compiler warnings and avoid infinite recursion in aspherical pair styles
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2022-02-11 21:06:16 -05:00 |
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81587527fe
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Merge pull request #3120 from rbberger/collected_small_changes
Collected small changes
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2022-02-11 20:26:10 -05:00 |
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de08307aba
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Merge pull request #3124 from akohlmey/hide-factory-symbols
Reduce number of visible symbols in LAMMPS library by removing factory function templates from class definition
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2022-02-11 20:23:52 -05:00 |
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54f975ff52
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Merge pull request #3123 from stanmoore1/reax_error
Remove incorrect error check in ReaxFF
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2022-02-11 19:34:53 -05:00 |
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df02598fc1
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convert one more factory template
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2022-02-11 18:38:36 -05:00 |
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6a0e93a18a
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convert more style_creators to use local static functions
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2022-02-11 18:29:52 -05:00 |
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5ab9b46b67
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enable and apply clang-format
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2022-02-11 18:04:46 -05:00 |
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a4244eb7ff
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apply simplification suggested by @rbberger
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2022-02-11 17:57:30 -05:00 |
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04cff0b47b
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remove make factory function templates from class and make them static functions
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2022-02-11 16:00:12 -05:00 |
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4df5686709
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Merge branch 'amd_hip_opt' of github.com:stanmoore1/lammps into amd_hip_opt
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2022-02-11 13:57:19 -07:00 |
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5ba2fc7958
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Merge branch 'reax_error' of github.com:stanmoore1/lammps into amd_hip_opt
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2022-02-11 13:56:52 -07:00 |
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fbd4d4b9c3
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Merge branch 'develop' of github.com:lammps/lammps into amd_hip_opt
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2022-02-11 13:56:38 -07:00 |
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a8dbb3a172
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Remove incorrect error check in ReaxFF
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2022-02-11 13:39:24 -07:00 |
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ea94095bf6
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Change email in docs
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2022-02-11 12:51:47 -05:00 |
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ecd072a286
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address spelling issues
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2022-02-11 09:03:59 -05:00 |
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1f6c4089bd
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remove some more dead code in CG-DNA package
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2022-02-11 07:41:09 -05:00 |
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397889e697
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Modifications to virial addon contributions
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2022-02-10 19:55:23 -07:00 |
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d750ef4890
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simplify
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2022-02-10 20:39:36 -05:00 |
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c32dca2009
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avoid failures with "most" presets
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2022-02-10 20:11:27 -05:00 |
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4ea4bee30c
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apply virtual and override keywords consistently
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2022-02-10 16:55:35 -05:00 |
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61ff5250ee
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add extra communication of special neighbors when using angle constraints
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2022-02-10 16:17:56 -05:00 |
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e94854d54f
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always initialize arrays with extra grid points for non-periodic to support switching with change_box
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2022-02-10 15:57:41 -05:00 |
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9b1a267d85
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fix another memory grid deallocation bug. delete before number of levels changes
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2022-02-10 15:32:07 -05:00 |
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ab1e68eb42
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fix memory access bug with changing box volume/grid
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2022-02-10 14:41:25 -05:00 |
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4d5bb08ead
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make searching for python interpreter and development version futureproof and more consistent
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2022-02-10 14:41:25 -05:00 |
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60d03f34cc
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update create.f with changes from NIST database
also add parameters for Cr and document in README file and change
the code to create output files with .eam.alloy extension
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2022-02-10 14:41:25 -05:00 |
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6366972ef4
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remove dead code and reduce compiler warnings
# Conflicts:
# src/RIGID/fix_rigid_small.cpp
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2022-02-10 14:41:09 -05:00 |
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44ded1c1fe
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Reorder fields init in IntelBuffer ctor
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2022-02-10 14:19:51 -05:00 |
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df00d2225a
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Remove unused variable
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2022-02-10 14:13:55 -05:00 |
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75f32a60a5
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Add missing curly braces
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2022-02-10 14:13:43 -05:00 |
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c2ef4425c6
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Update doc/utils/check-styles.py
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2022-02-10 12:02:23 -05:00 |
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08b16f1f23
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Prevent GTest and GMock from being installed
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2022-02-10 11:27:32 -05:00 |
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a17a45c761
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Fix large number of sign-compare warnings
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2022-02-10 11:19:13 -05:00 |
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4f36dad942
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Removed the bogus loop in numdiff and manually se the factors in numdiff.
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2022-02-10 11:51:03 +01:00 |
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efa5db4c58
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ELECTRODE package
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2022-02-10 11:33:38 +01:00 |
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439aabc7b1
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Merge branch 'develop' of https://github.com/lammps/lammps into amd_hip_opt
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2022-02-09 14:26:33 -05:00 |
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ce83ca1efd
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Merge pull request #3117 from akohlmey/collected-small-changes
Collected small changes
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2022-02-08 20:21:46 -05:00 |
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861195130c
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incorporate suggested changes to github action from @rbberger
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2022-02-08 12:08:28 -05:00 |
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4d6fcb3a8b
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Merge branch 'develop' of https://github.com/lammps/lammps into Elastic_stress before comiting to pull request
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2022-02-08 16:46:23 +01:00 |
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9ed13157eb
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Added examples/cij_nvt/in.lj* changes to make Git happy.
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2022-02-08 16:42:33 +01:00 |
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9833e5bc66
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Hopefully got compute_born_matrix numdiff method working. Also added two BORN_MATRIX examples.
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2022-02-08 16:40:52 +01:00 |
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