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fc67df3b5f
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fix memory management bug
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2022-09-03 10:38:31 -04:00 |
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9b41d28947
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Merge branch 'develop' into type-labels
# Conflicts:
# doc/src/dihedral_coeff.rst
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2022-09-01 21:09:04 -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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b6ce6755d9
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add Atom::get_style() method
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2022-08-27 16:13:00 -04:00 |
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4b842d52e6
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Merge branch 'develop' into type-labels
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2022-08-22 10:45:48 -04:00 |
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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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eb4ce25f03
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finish rolling back multiple maps feature
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2022-08-09 11:32:29 -04:00 |
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363b80f85c
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begin unfeaturing multiple label maps feature
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2022-08-09 01:01:31 -04:00 |
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8ac7aac620
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fix merge commit
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2022-08-08 17:40:28 -04:00 |
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f9717049b1
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Merge branch 'develop' into type-labels
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2022-08-08 17:16:50 -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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a14f0cfd6c
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Merge branch 'amoeba' into amoeba-gpu, update the gpu pair styles with the base class
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2022-06-28 12:54:27 -05:00 |
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c6d59fc526
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adding documentation and integration fix
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2022-06-12 10:09:26 -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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531e553162
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Merge branch 'amoeba' into amoeba-gpu
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2022-04-22 16:10:24 -05:00 |
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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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e13a70ad2f
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Merge branch 'develop' into type-labels
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2022-03-23 01:08:35 -04:00 |
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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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