454e11f7a5
Bringing USER-DIELECTRIC up-to-date with latest changes in upstream LAMMPS
2021-05-28 12:41:52 -05:00
09c19a936b
update URLs in source code and manual
2021-05-24 14:18:20 -04:00
d1941392d3
disable clang-format for all existing .cpp files (for now)
2021-05-05 23:53:38 -04:00
0beac58e21
some file permissions
2021-04-27 15:38:39 -04:00
1e294111e7
Merge branch 'master' of https://github.com/lammps/lammps into lammps-master
2021-04-27 14:46:33 -04:00
4738337e47
update/trim list of include files according to the IWYU principle
2021-04-24 13:22:39 -04:00
42895ac6df
Merge pull request #2654 from akohlmey/collected-small-changes
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Collected small changes
2021-03-16 19:34:54 -04:00
ece2433208
use utils::strdup() for duplicating strings
2021-03-15 17:55:19 -04:00
8c4918457f
consistently compare atom->molecular against enumerator constants
2021-03-14 01:25:22 -05:00
3183c4bdb7
avoid calling strtok() when reading per-atom data in data files
2021-03-13 19:23:24 -05:00
826c618aa9
replace a few more cases of atoi()/atof() with utils::*numeric() functions
2021-02-21 15:09:50 -05:00
45f6e9ec2e
whitespace
2021-02-17 18:47:41 -05:00
d3123dd5c3
Feb2021 GPU Package Update - Core LAMMPS Files
2021-02-15 08:37:38 -08:00
e2e6639013
add typecast to avoid (unlikely but possible) integer overflows.
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this will silence a lot of static code analysis warnings
2021-02-02 17:27:04 -05:00
f6fe554b47
basic support for auxiliary label maps
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can be created with labelmap via mapID keyword
referenced like mymapID::C
where C is an atom type, for example
2021-01-29 22:38:33 -05:00
8e255f619b
compiler issues
2021-01-29 19:12:26 -05:00
797555b5ce
toward multiple maps
2021-01-28 23:44:02 -05:00
739dc46fab
type labels: restart support
2021-01-19 21:52:22 -05:00
386fe6158a
edits to doc pages, including per-atom variables
2021-01-12 09:07:23 -07:00
0b14770468
merge with current master
2021-01-11 16:13:33 -07:00
d7fb74f0be
multi-data-file support for bond, angles, diheddral, impropers
2021-01-11 16:00:37 -05:00
03b697a6e0
labels: introduce framework for multiple data files
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subsequent data files merge types with first
starting with support for selected atom types sections, will attach small example to PR
2021-01-08 23:22:19 -05:00
73968fb4d8
prepare for multiple data files
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not yet tested
2021-01-07 20:15:25 -05:00
382ade15fe
more consistent formatting of for/while loops and if statements
2020-12-30 09:09:08 -05:00
bc32dfb480
refactor into label_map class
2020-12-16 23:07:58 -05:00
40953643ec
clean up atom.cpp type labels
2020-12-16 19:13:11 -05:00
767584df36
add find_type function
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find integer type from type label
2020-12-16 17:39:07 -05:00
305607d019
type labels: make space for labels
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put labels in atom.cpp for easy access
2020-12-16 11:27:05 -05:00
a96cb43957
Merge branch 'master' into reset-invalid-image-flags
2020-11-11 16:15:11 -05:00
23e2a4af00
use symbolic constant
2020-10-23 21:50:18 -04:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
64b046e022
implement that non-zero image flags will be reset to 0 for non-periodic directions when reading a data file
2020-10-11 20:20:00 -04:00
43f2c14c8b
print warning when reading data files with non-zero image flags for non-periodic boundaries
2020-10-09 13:24:53 -04:00
e1397b9a88
Merge branch 'master' into collected-small-changes
2020-09-18 16:11:47 -04:00
9a6dfbc0ee
add some cross referencing
2020-09-18 13:45:33 -04:00
1afb355d09
Limit int types to LAMMPS_INT and LAMMPS_INT64
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Keep LAMMPS_TAGINT and LAMMPS_BIGINT internal to LAMMPS.
An external caller now only needs to distinguish between 32 and 64bit
integers, doubles and C strings.
2020-09-18 12:05:37 -04:00
0e81803c8b
some embedded documentation tweaks
2020-09-17 22:00:58 -04:00
d88810f13a
Add datatype introspection methods to library
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Adds lammps_extract_atom_datatype and lammps_extract_global_datatype functions
to allow extracting type information of properties.
2020-09-17 13:43:43 -04:00
cf7d2109a3
Merge branch 'library-progguide' into symbolic-atom-constants
2020-09-15 19:50:18 -04:00
4b25eb1a34
small tweaks
2020-09-15 19:08:40 -04:00
0f6a34775c
Merge branch 'master' into symbolic-atom-constants
2020-09-15 17:44:31 -04:00
cebf6d33ba
Merge pull request #2358 from eagunn/iss2345
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Replace instances of NULL with nullptr
2020-09-15 17:41:24 -04:00
618b08dcfc
Merge branch 'master' into symbolic-atom-constants
2020-09-15 14:58:13 -04:00
326d9f398c
Merge branch 'master' into iss2345
2020-09-15 14:06:16 -04:00
3576464268
Merge branch 'master' into consistent-memory-usage
2020-09-15 12:25:16 -04:00
0183e999c9
consistently return "memory_usage" as double.
2020-09-15 01:59:58 -04:00
96a5585d65
use more const char pointers
2020-09-13 17:12:11 -04:00
93a0d4c096
fix up some comments
2020-09-12 14:26:34 -04:00
1597cd5dcb
T2345: After examining comments changed by batch conversion of NULL
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to nullptr, I've corrected a small number where it seemed clear
that the previous NULL should have been either "NULL" (where the
code is looking for a string with that value), or null char / null byte
(where the comment is talking about the char/byte that terminates
a c-style string).
Also changed 6 places where the batch change had changed 'NULL ptr'
to 'nullptr ptr'. Now they simply say 'nullptr'.
2020-09-12 09:34:39 -06:00
f1ef7d85a8
T2345: Replace instances of NULL with nullptr
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The following changes have been applied to src and lib folders:
regex replace: ([^"_])NULL ⇒ \1nullptr (8968 chgs in src, 1153 in lib)
Manually find/change: (void \*) nullptr ⇒ nullptr (1 case)
regex find: ".*?nullptr.*?"
Manually ~14 cases back to "NULL" in src, ~2 in lib
regex finds a few false positive where nullptr appears between two
strings in a function call
2020-09-12 09:34:38 -06:00
