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4015d1bb39
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initialize static string buffers to empty strings
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2024-01-19 00:02:50 -05:00 |
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3ae4779c7f
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convert defines into static constexpr
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2024-01-18 23:59:33 -05:00 |
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9312ce0beb
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store and print title line of molecule
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2024-01-16 12:20:02 -05:00 |
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87297902a3
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Add support for "Dipoles" section in molecule file
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2024-01-16 12:04:00 -05:00 |
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2132b1d904
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update developer reference text
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2022-10-24 11:08:26 -04:00 |
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cccf3f6f78
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change email for contacting LAMMPS developers, add to homepage checker
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2022-10-20 20:36:03 -04:00 |
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3e51cfc4d1
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avoid ambiguous variable override with due to for scoping
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2022-09-12 16:27:54 -04:00 |
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3b6a06fcf5
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small behavior tweaks for inputs without labelmap, add warnings about type offsets
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2022-09-06 18:18:44 -04:00 |
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1a5a509c1d
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add typelabel support for Shake Bond Types section in molecule files
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2022-09-05 10:28:00 -04:00 |
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e0b6ae77d3
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update parser for bonded topology data
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2022-09-04 22:13:23 -04:00 |
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c376d72158
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update parsing for Types section in molecule files
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2022-09-04 17:52:31 -04:00 |
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8ad949a995
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avoid extra char * to std::string conversion
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2022-09-04 07:07:55 -04:00 |
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34104bbbe9
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enable clang-format
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2022-09-04 05:40:19 -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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f592e3184e
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simplify Molecule::check_attributes()
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2022-08-13 16:56:53 -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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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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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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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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943fe487b5
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update whitespace and argument formats for longer source lines
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2022-01-16 15:36:01 -05:00 |
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2436893215
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Merge branch 'master' into type-labels
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2021-11-01 08:33:21 -06:00 |
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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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e56cc9be00
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use initializer list instead of explicit constructor
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2021-10-14 01:12:44 -04:00 |
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67ae6eb7b6
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Merge branch 'lammps:master' into type-labels
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2021-09-30 09:44:18 -04:00 |
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bca99f684f
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update list and order of include files from include-what-you-use analysis
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2021-09-18 14:16:48 -04:00 |
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7a8afb6eef
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add fragment count to molecule file output
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2021-08-19 20:10:26 -04:00 |
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b124de3484
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Merge branch 'master' of https://github.com/lammps/lammps into lammps-master
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2021-06-07 22:48:51 -04:00 |
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09c19a936b
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update URLs in source code and manual
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2021-05-24 14:18:20 -04:00 |
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d1941392d3
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disable clang-format for all existing .cpp files (for now)
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2021-05-05 23:53:38 -04:00 |
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0beac58e21
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some file permissions
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2021-04-27 15:38:39 -04:00 |
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1e294111e7
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Merge branch 'master' of https://github.com/lammps/lammps into lammps-master
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2021-04-27 14:46:33 -04:00 |
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e9e0bb71b6
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Use varargs version of Error:all() and Error::one() where applicable
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2021-04-25 21:30:51 -04:00 |
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d2cdb318ab
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apply new logmesg() overload to a bunch of cases.
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2021-04-21 23:38:45 -04:00 |
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f455869de3
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update a few more error messages
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2021-03-03 13:43:54 -05:00 |
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4af4c0a99b
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parsing is done on all MPI ranks, so we better use error->all() instead of error->one()
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2021-03-03 08:43:51 -05:00 |
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2db78823a0
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open() method not really needed.
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2021-03-03 08:43:23 -05:00 |
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f02b0cf09b
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review error messages for Coords, Types, Molecules, and Fragments sections
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2021-03-03 08:24:21 -05:00 |
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7ddb0c7014
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clarify some more error messages
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2021-03-02 22:26:23 -05:00 |
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92ff812e9d
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simplify
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2021-03-02 15:53:33 -05:00 |
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d6dbdfdbe6
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detect and warn about unknown header keywords (instead of error out on an empty line)
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2021-03-02 15:53:17 -05:00 |
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eecc85659d
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add missing line
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2021-03-02 12:43:06 -05:00 |
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60694b2a94
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better error check and error message when looking for section headers
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2021-03-02 11:59:54 -05:00 |
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371ee63c2c
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begin refactor of parsing of sections
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2021-03-02 11:06:24 -05:00 |
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e941d0fd4a
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simplify parsing of keywords
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2021-03-02 11:05:18 -05:00 |
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2d96a01bb2
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use trim functions in utils to remove whitespace and comments
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2021-03-02 11:03:51 -05:00 |
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e09f4b6e7a
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simplify checking for valid molecule ID
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2021-03-02 11:03:17 -05:00 |
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b92adfaf6f
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pointer and style issues
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2021-01-31 14:59:10 -05:00 |
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797555b5ce
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toward multiple maps
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2021-01-28 23:44:02 -05:00 |
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5d2e3b3ecb
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direct support for coeff commands
pair_coeff, bond_coeff, angle_coeff, dihedral_coeff, improper_coeff
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2021-01-25 20:08:25 -05:00 |
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67c2352015
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actually assume type labels don't start with number
|
2021-01-22 21:47:48 -05:00 |
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