e29bd3d157
update defines from -DLMP_USER-<PKG> to -DLMP_<PKG> for consistency
2021-08-06 14:07:43 -04:00
e6181d14d7
Use latest versions in master branch
2021-07-15 13:53:15 +01:00
0f0059269d
Modified data_bonds_post() and calling structure
2021-07-15 13:36:40 +01:00
65e2d8fd5e
Added data_bonds_post2() method for testing purposes
2021-07-05 17:29:11 +01:00
4b81802ae8
Created new feature branch for PR as per request
2021-07-05 16:07:40 +01:00
878795e64a
bulk rename of remaining USER- packages
2021-06-29 20:12:59 -04:00
8e185a1a12
rename USER-DPD to DPD-REACT
2021-06-29 19:41:23 -04:00
c085e55695
rename USER-SMD package to MACHDYN
2021-06-29 17:19:39 -04:00
b124de3484
Merge branch 'master' of https://github.com/lammps/lammps into lammps-master
2021-06-07 22:48:51 -04:00
13b8c63e7a
Merge branch 'master' into user-dielectric
2021-06-05 11:14:44 -04:00
c12f7e226b
More cleanup to fix polarize*, access to the per-atom variables from the Atom class, and updates to doc pages
2021-06-01 11:22:14 -05:00
342c84aba4
Updated AtomVecDielectric to support atom properties like full (molecule, bonds, angles, dihedrals, special)
2021-05-28 15:14:56 -05:00
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
...
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.
...
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
