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51a4819bfc
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Fixed an illegal preprocessor issue.
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2022-09-02 11:42:30 -04:00 |
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48b086b717
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protect potential file download against paths with blanks
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2022-09-02 08:04:11 -04:00 |
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b170ab056b
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properly link SPH and MACHDYN user guide PDFs from manual
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2022-09-02 06:22:35 -04:00 |
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ff10b2bc26
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modernize accessors and error handling in fixes box/relax and spring/chunk
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2022-09-02 05:42:35 -04:00 |
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874588c74f
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load/test pizza.py dump class only if NumPy is found
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2022-09-01 21:00:55 -04:00 |
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8d26cc96c8
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also test colname default keyword/value pair
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2022-09-01 21:00:17 -04:00 |
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b0f58bd7c4
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select array dimension so they cannot be overflown
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2022-09-01 16:03:56 -04:00 |
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ea254d9105
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remove bogus else branch
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2022-09-01 16:03:23 -04:00 |
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d503e441ff
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modernize accessor handling
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2022-09-01 16:03:02 -04:00 |
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7bba3c516f
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avoid excess string copy in auto loops
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2022-09-01 16:02:32 -04:00 |
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e0e4be1872
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alternate workaround for hipcc/dpcpp fmtlib issue from upstream
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2022-09-01 14:18:05 -04:00 |
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566ea864b8
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clarify dump_modify doc page meaning for every and every/time
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2022-09-01 10:01:08 -06:00 |
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4cff211a5e
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clarify dump doc page meaning Nevery = N
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2022-09-01 09:53:57 -06:00 |
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ced73080b8
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more dump_modify tests
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2022-09-01 04:03:11 -04:00 |
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be53dda249
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more dump_modify testing
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2022-08-31 21:23:23 -04:00 |
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bb225c4be6
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add unit test for checking dump_modify every
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2022-08-31 17:20:04 -04:00 |
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6a745f40ea
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make bugfix compatible with using a variable for dump_modify every
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2022-08-31 17:19:44 -04:00 |
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673eeff581
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recover dump_modify every behavior
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2022-08-31 14:39:46 -04:00 |
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fe47680491
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revise workflow triggers
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2022-08-30 15:07:53 -04:00 |
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d369c4eb15
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fix bug from incorrect use of constexpr
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2022-08-30 15:00:24 -04:00 |
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d874976222
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Merge branch 'develop' into collected-small-changes
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2022-08-30 14:59:07 -04:00 |
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dd4260da77
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Merge pull request #3420 from akohlmey/more-set-options
Refactor error handling in set command and add/rename options
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2022-08-30 13:31:16 -04:00 |
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b0b62fe1ac
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fix death test
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2022-08-30 12:32:22 -04:00 |
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70a157f371
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add test for EFF package properties
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2022-08-30 11:41:52 -04:00 |
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238e6371b2
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improve error message
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2022-08-30 06:21:01 -04:00 |
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2c0eb10d62
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label electron spin with "espin" instead of "spin" but be backward compatible
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2022-08-30 06:20:53 -04:00 |
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bfb15c6cc6
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support setting electron spin and radius with the set command
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2022-08-30 06:11:17 -04:00 |
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978165377d
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clarify and correct units of "k"
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2022-08-30 05:00:06 -04:00 |
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58fcf26581
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add first tests for compute property/atom
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2022-08-29 23:32:41 -04:00 |
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f6b2846b8f
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update error messages for compute property/atom
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2022-08-29 22:42:20 -04:00 |
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118b464a53
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add example for a 1-d pressure profile
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2022-08-29 17:04:48 -04:00 |
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0cc174243c
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workaround for hipcc/dpcpp compilers that silently convert long double to double
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2022-08-29 14:47:33 -04:00 |
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37d4c4c7f1
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properly initialize result storage for per-chunk arrays
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2022-08-29 12:52:16 -04:00 |
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bdac6d3e05
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Merge branch 'develop' into more-set-options
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2022-08-29 12:21:17 -04:00 |
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2f8c370645
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Merge pull request #3418 from akohlmey/fmtlib-9.1-update
Update embedded fmtlib code to version 9.1.0
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2022-08-29 11:36:58 -04:00 |
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56de9c6d66
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Merge pull request #3419 from akohlmey/collected-small-changes
Collected small changes and bugfixes
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2022-08-29 11:06:00 -04:00 |
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74bbbb9e17
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rename "set spin" to "set spin/atom" and "set spin/random" to "set spin/atom/random"
this also adds unit tests and improves error checking and messages
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2022-08-28 19:24:32 -04:00 |
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bb6ea422b7
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avoid global namespace import in header, more consistency
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2022-08-28 17:22:26 -04:00 |
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634496b509
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consistent naming and style
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2022-08-28 17:06:38 -04:00 |
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0d88f4ccf2
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consistent naming and style
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2022-08-28 12:31:00 -04:00 |
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28925f69f5
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re-initialize neighbor lists at end to clear out the occasional list entry
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2022-08-28 11:38:01 -04:00 |
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6e71318086
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fix typo
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2022-08-28 11:21:38 -04:00 |
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1511611ba3
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optimization for large systems when checking overlap on small groups
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2022-08-28 07:18:19 -04:00 |
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c7e4346558
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only print neighbor list info if there are neighbor lists
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2022-08-28 07:17:41 -04:00 |
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5f19f3ba8f
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correct error messages
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2022-08-28 07:16:11 -04:00 |
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4bcd43ff90
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correct pair coeff mixing diagnostic for CLASS2 pair styles
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2022-08-28 05:55:33 -04:00 |
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be844dd9b7
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avoid file access issues on windows
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2022-08-28 05:55:33 -04:00 |
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335d155e6b
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need numpy
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2022-08-28 05:55:33 -04:00 |
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acf17b4851
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correct pair coeff mixing diagnostic for CLASS2 pair styles
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2022-08-28 04:29:17 -04:00 |
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53329f38ef
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Merge branch 'collected-small-changes' into more-set-options
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2022-08-27 17:32:49 -04:00 |
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