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92c9614429
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Merge branch 'develop' into refactor-find-xxx
# Conflicts:
# src/atom.h
# src/compute_centroid_stress_atom.cpp
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2022-08-17 15:48:26 -04:00 |
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3c744772b8
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add new api to access molecules.
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2022-08-13 16:02:50 -04:00 |
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2eb6ff1111
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allow const char * argument
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2022-08-11 03:45:56 -04:00 |
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e4c798674f
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Merge branch 'develop' into amoeba-ak
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2022-07-02 22:02:07 -04:00 |
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2d366ce220
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add per-atom sp to extract()
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2022-07-01 14:08:46 -06:00 |
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97fab45f7e
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Merge branch 'develop' into amoeba-ak
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2022-05-28 05:24:02 -04:00 |
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71185b9f98
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fix error message
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2022-05-06 01:02:40 -04:00 |
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929734ce45
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Merge remote-tracking branch 'github/develop' into amoeba-ak
# Conflicts:
# doc/src/Commands_pair.rst
# src/memory.h
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2022-04-28 20:08:18 -04:00 |
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cf647347c9
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Merge branch 'develop' into safer-data-file-parsing
# Conflicts:
# src/atom.cpp
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2022-04-22 22:25:41 -04:00 |
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3b1021abd1
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cosmetic changes. improve programming style conformance
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2022-04-22 08:36:20 -04:00 |
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55a7c341af
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improve data file section parsing
- avoid segfaults when dereferencing a null pointer on short files
- allow skipping over empty and comment-only lines.
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2022-04-22 08:35:09 -04:00 |
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6d56629660
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improve error messages
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2022-04-22 08:31:53 -04:00 |
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89195363d6
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whitespace
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2022-04-18 21:20:13 -04:00 |
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f8f2b9542e
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sync with current develop
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2022-04-18 17:29:23 -06:00 |
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111111b38b
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Merge branch 'develop' into atomvec-strings
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2022-04-14 16:52:04 -04:00 |
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ac8d97d358
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capture by reference
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2022-04-14 12:27:45 -04:00 |
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31178661c9
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switch to C++11 compatible lambda function capture
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2022-04-14 12:27:03 -04:00 |
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500a3426ed
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"stringify" and "vectorize" per-atom data handling in Atom class
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2022-04-14 11:31:20 -04:00 |
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c9ab5ebbf5
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cosmetic
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2022-04-13 12:59:54 -04:00 |
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0f1097d7e6
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recover read_restart and read_data capability for fix property/atom
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2022-04-13 12:41:40 -04:00 |
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ef4e41d2a2
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programming style and format updates
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2022-04-12 22:52:07 -04:00 |
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f64d405ad8
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Fixing remaining errors/warnings in doc build
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2022-04-12 15:59:38 -06:00 |
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36723853c9
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Merge branch 'develop' into BPM
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2022-04-11 12:18:34 -04:00 |
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200b4f13c7
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use dynamic cast instead of c-style cast when casting from base type to derived class
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2022-04-10 18:18:06 -04:00 |
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92a968a8a9
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Resolving merge conflicts
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2022-03-23 14:28:27 -06:00 |
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f1d695299e
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simplify checking for intel neighbor list requests
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2022-03-05 20:31:56 -05:00 |
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642b1e25f6
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Updating to develop
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2022-02-18 13:58:38 -07:00 |
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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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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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0bf941219f
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silence compiler warnings
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2022-01-27 17:21:50 -05:00 |
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19abc5d329
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Merge branch 'develop' into BPM
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2022-01-12 10:52:11 -07:00 |
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ede7787741
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Refactor Atom::data_bodies()
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2022-01-04 11:56:56 -05:00 |
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f557bf6e20
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implement suggestion by @rbberger
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2022-01-04 11:37:32 -05:00 |
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c17a183816
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do error checking already in read_data code
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2021-12-31 14:34:09 -05:00 |
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6d9764e140
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add missing advance of buffer pointer
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2021-12-31 00:14:52 -05:00 |
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e6e9aed385
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modernize/correct parsing for Bonus and Bodies sections
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2021-12-30 22:58:14 -05:00 |
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8d53cd1e5d
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modernize parsing of Velocities section of data files
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2021-12-30 19:14:09 -05:00 |
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7f2b505df3
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apply utils overloads
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2021-12-30 11:14:48 -05:00 |
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64d6a2fd1f
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modernize parsing of the Atoms section
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2021-12-29 20:24:27 -05:00 |
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c97483c46f
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modernize parsing of the Masses section in data files
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2021-12-29 19:36:18 -05:00 |
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78df5c2258
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modernize parsing of Bonds/Angles/Dihedrals/Impropers section of data files
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2021-12-29 19:18:42 -05:00 |
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ddf97fa8fc
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tweak error messages
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2021-11-24 15:34:43 -05:00 |
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f5626a2b9d
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Few more merge conflicts
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2021-11-02 12:29:49 -06:00 |
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d7f7835069
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Fix merge conflicts, minor style fixes
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2021-11-01 18:13:06 -06:00 |
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c8512249b7
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Merge branch 'develop' into modify-fix-compute-accessors
# Conflicts:
# src/PLUGIN/plugin.cpp
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2021-10-27 21:14:05 -04:00 |
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85433e8bd1
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use true/false instead of 1/0 detected and changed by clang-tidy
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2021-10-20 12:41:02 -04:00 |
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5b40e4cb38
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new accessor APIs for fixes and computes in Modify plus a few applications
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2021-10-16 06:00:28 -04:00 |
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f4851e9103
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change check for reset image flags to print messages only once per data file
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2021-10-13 21:54:18 -04:00 |
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41a3eccd1c
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apply utils::logical() to more commands
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2021-09-21 07:48:50 -04:00 |
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12406b90a1
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more iwyu header updates
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2021-09-18 21:24:01 -04:00 |
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