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a3c6d19599
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Merged comments modification in EXTRA-COMPUTE/compute_born_matrix from A. Thompson and G. Clavier.
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2022-02-20 11:22:20 +01:00 |
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bc8d1e0f84
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Tweaked one comment
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2022-02-19 20:55:37 -07:00 |
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407df3127b
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Cleaned up source files
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2022-02-19 20:21:02 -07:00 |
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4ca5441cf1
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Updated documentation
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2022-02-19 19:25:02 -07:00 |
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61377f41ad
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Replaced Si.sw with a simlink to potentials dir
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2022-02-19 18:01:37 -07:00 |
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f1f2cebf98
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Rearranged the directory tree for ELASTIC_T and BORN_MATRIX
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2022-02-19 17:59:27 -07:00 |
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c8ae3c45ac
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Removed cij_nvt directory and updated RADME
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2022-02-19 17:09:39 -07:00 |
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335fa2e742
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Addd born/matrix numdiff to example
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2022-02-19 17:07:21 -07:00 |
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ae72356961
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Removed unnecessary declarations in compute_born_matrix numdiff part. Commented virial_addon method.
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2022-02-15 23:26:40 +01:00 |
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2f281b3184
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Merge branch 'develop' of github.com:lammps/lammps into Elastic_stress
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2022-02-15 16:19:03 +01:00 |
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e3222a4bd0
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Merge pull request #3126 from Bibobu/EAM_alloy_python_script
Added Python version of Zhou04_create_v2.f in eam_database
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2022-02-14 19:48:51 -05:00 |
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618b3ec94f
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Merge pull request #3131 from akohlmey/lammps-cxx-style
More general LAMMPS code design info for the Programmer guide section of the manual
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2022-02-14 18:13:32 -05:00 |
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9a200c9b79
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small tweaks
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2022-02-14 18:07:29 -05:00 |
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c46dd3675a
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add Cr parameters to python database file
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2022-02-14 18:06:48 -05:00 |
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b0c0251154
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delete unwanted files
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2022-02-14 18:06:24 -05:00 |
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c65dbd338b
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change create_eam.py so it can be called as a function from another script
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2022-02-14 17:44:33 -05:00 |
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702a2dd3f6
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Merge pull request #3130 from akohlmey/iwyu-update
Update list of include statements based on the IWYU utility
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2022-02-14 17:25:32 -05:00 |
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5f47ff770c
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Merge pull request #3127 from akohlmey/gpu-opencl-updates
Update compiling OpenCL loader lib
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2022-02-14 16:10:53 -05:00 |
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baf443766a
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fix a few typos or mistyped words and explain some details better
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2022-02-14 16:09:52 -05:00 |
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f84790ba62
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add a more specific example to explain how values are rejected and how atoi() fails
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2022-02-14 15:52:33 -05:00 |
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8431d72d75
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Added a test directory to tools/eam_database
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2022-02-14 21:29:51 +01:00 |
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5366621947
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Merge pull request #3129 from ndtrung81/sw-hybrid-gpu
Fixed a bug with sw/gpu neigh no when used with pair hybrid for systems with multiple atom types
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2022-02-14 14:21:52 -05:00 |
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f4ce0f0b1c
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Merge pull request #3101 from rbberger/python_use_setuptools
Use setuptools instead of distutils in setup.py
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2022-02-14 13:47:46 -05:00 |
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37cd4ba2ea
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spelling
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2022-02-14 11:55:09 -05:00 |
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1a436c5aa9
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fix some broken links
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2022-02-14 11:55:04 -05:00 |
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fbf95c2cbc
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add notes about file parsing
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2022-02-14 11:54:50 -05:00 |
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1a6b627fa0
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add section about memory allocations
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2022-02-14 11:54:37 -05:00 |
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12f746046f
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finalize {fmt} lib info
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2022-02-14 08:45:55 -05:00 |
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3bc91386a0
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apply include statement updates suggested by running IWYU
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2022-02-13 19:39:15 -05:00 |
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1307371942
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update/correct iwyu additional mappings
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2022-02-13 18:20:12 -05:00 |
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b42aebc197
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silence compiler warnings
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2022-02-13 18:19:50 -05:00 |
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83beffbb9f
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whitespace
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2022-02-13 17:08:18 -05:00 |
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810717bfe5
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discuss stdio vs iostreams and fmtlib
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2022-02-13 16:01:27 -05:00 |
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1ab5b9d7fd
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re-sort list of false poisitives alphabetically with "sort"
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2022-02-13 16:01:26 -05:00 |
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1c7e1faeff
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add sections on inheritance, compositing, polymorphism
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2022-02-13 16:01:14 -05:00 |
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6887a16fa1
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start add general code design doc.
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2022-02-13 16:00:51 -05:00 |
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193dea6327
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Updated the comment to be precise on the case
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2022-02-13 14:51:00 -06:00 |
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159f107abd
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Corrected the added comment
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2022-02-13 11:16:01 -06:00 |
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bae4e45978
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Added a comment to the added check while looping over the neighbors of ghost atoms
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2022-02-13 09:17:05 -06:00 |
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9d518ee1e2
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must ensure that BUILD_SHARED_LIBS retains its original value
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2022-02-13 10:00:19 -05:00 |
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55a500cf8a
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Fixed bugs with in the kernel sw_three_end kernel
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2022-02-13 00:42:26 -06:00 |
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4eedfeb774
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detect if LAMMPS library initialization failed and raise an exception
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2022-02-12 22:43:18 -05:00 |
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78d149f118
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update to download improved loader sources that make installing optional
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2022-02-12 13:21:10 -05:00 |
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d85788305d
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update manual
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2022-02-12 10:37:09 -05:00 |
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4343e8194c
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update README file
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2022-02-12 10:20:49 -05:00 |
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096ea21dd9
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correct potential file output header (must have 3 comment lines)
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2022-02-12 10:14:09 -05:00 |
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8808b11d26
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must write out 3 lines of comment in fortran code. sync output style with python
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2022-02-12 10:04:24 -05:00 |
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2fdadcfeb6
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include UNITS: metadata tag
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2022-02-12 10:01:20 -05:00 |
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0113346e54
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apply some pylint recommendations
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2022-02-12 10:01:01 -05:00 |
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3cca41b72e
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print help without arguments. clarify help message and argument names text
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2022-02-12 09:38:05 -05:00 |
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