|
|
6d8e7e1ece
|
Refactor Kokkos AtomVec
|
2022-12-12 17:34:18 -07:00 |
|
|
|
2132b1d904
|
update developer reference text
|
2022-10-24 11:08:26 -04:00 |
|
|
|
cccf3f6f78
|
change email for contacting LAMMPS developers, add to homepage checker
|
2022-10-20 20:36:03 -04:00 |
|
|
|
9b172d66f8
|
recover non-labelmap functionality with Kokkos. Error out when maps are used with Kokkos
|
2022-09-10 12:50:45 -04:00 |
|
|
|
f9717049b1
|
Merge branch 'develop' into type-labels
|
2022-08-08 17:16:50 -04:00 |
|
|
|
78c10bac4a
|
clang-format update
|
2022-04-23 13:08:11 -04:00 |
|
|
|
79a7d2abf6
|
remove error docs from header files
|
2022-04-22 23:31:15 -04:00 |
|
|
|
b16d48aa41
|
"stringify" and "vectorize" processing of per-atom attributs in AtomVec classes
|
2022-04-14 11:06:10 -04:00 |
|
|
|
e13a70ad2f
|
Merge branch 'develop' into type-labels
|
2022-03-23 01:08:35 -04:00 |
|
|
|
b8d4030983
|
Update more core class destructors
|
2022-01-19 13:27:08 -05:00 |
|
|
|
e6e9aed385
|
modernize/correct parsing for Bonus and Bodies sections
|
2021-12-30 22:58:14 -05:00 |
|
|
|
8d53cd1e5d
|
modernize parsing of Velocities section of data files
|
2021-12-30 19:14:09 -05:00 |
|
|
|
def1072f0f
|
port data_atom() changes to KOKKOS
|
2021-12-30 18:42:15 -05:00 |
|
|
|
64d6a2fd1f
|
modernize parsing of the Atoms section
|
2021-12-29 20:24:27 -05:00 |
|
|
|
9952526724
|
allow type labels for atom types in data file
allow strings for atom types in Atoms section!
bonds, etc. will be more elegant
|
2021-11-05 01:30:21 -04:00 |
|
|
|
8f71979ba1
|
update formatting in src folder with clang-format
|
2021-08-23 20:46:09 -04:00 |
|
|
|
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 |
|
|
|
09c19a936b
|
update URLs in source code and manual
|
2021-05-24 14:18:20 -04:00 |
|
|
|
7fcd449864
|
apply clang-format to all headers with some exceptions
|
2021-05-14 19:16:07 -04:00 |
|
|
|
4738337e47
|
update/trim list of include files according to the IWYU principle
|
2021-04-24 13:22:39 -04:00 |
|
|
|
df7fe4431f
|
make LAMMPS homepage URL and C++ indicator comments consistent
|
2021-04-22 21:26:07 -04:00 |
|
|
|
b15a813a59
|
Avoid manual new / delete[] in AtomVec::Method
|
2021-04-15 18:46:59 -04:00 |
|
|
|
7300e5c4bd
|
Use C++ for AtomVec::Method
|
2021-04-15 18:33:21 -04:00 |
|
|
|
618b08dcfc
|
Merge branch 'master' into symbolic-atom-constants
|
2020-09-15 14:58:13 -04:00 |
|
|
|
0183e999c9
|
consistently return "memory_usage" as double.
|
2020-09-15 01:59:58 -04:00 |
|
|
|
9d0c3bc665
|
replace some numeric constants in Atom and AtomVec classes with enumerators
|
2020-09-11 19:07:55 -04:00 |
|
|
|
955bff7c4e
|
add body support, change bonus buf to 1d so can be variable length
|
2020-07-07 11:34:30 -06:00 |
|
|
|
7918919d30
|
enable write_data for atom styles with bonus data
|
2020-07-06 17:30:45 -06:00 |
|
|
|
516a31796e
|
need to move destruction of base per-atom properties back to atom.cpp so we don't leak memory in read_restart and don't crash with replicate
|
2020-06-22 23:12:11 -04:00 |
|
|
|
198258766d
|
ensure that per-arrays are only freed if the last atom style instance is deleted
|
2020-06-22 18:59:09 -04:00 |
|
|
|
6274234376
|
have a single union ubuf definition in lmptype.h and remove others
|
2020-06-11 18:37:31 -04:00 |
|
|
|
807130c771
|
Replace AtomVec::tokenize and use Tokenizer
|
2020-05-20 15:50:10 -04:00 |
|
|
|
822c7c5ca1
|
elimitate nthreads member, change threads from int to bool and determine number of threads dynamically
this fixes #2081
|
2020-05-11 10:57:27 -04:00 |
|
|
|
7d9091cacc
|
Add back in old hybrid functions, needed by Kokkos package
|
2020-05-06 15:49:44 -06:00 |
|
|
|
6659946de1
|
fix more warnins and 64-bit issues
|
2020-05-01 08:50:07 -04:00 |
|
|
|
adc04f87f6
|
whitespace fixes
|
2020-05-01 08:24:24 -04:00 |
|
|
|
907ffae7b4
|
add return 0 to atom_vec
|
2020-04-30 21:32:59 -06:00 |
|
|
|
dda5cb0967
|
typo in atom_vec.h
|
2020-04-30 12:02:49 -06:00 |
|
|
|
ecd3652f61
|
update to current master
|
2020-04-30 11:57:17 -06:00 |
|
|
|
34778c4919
|
Restore virtual keyword for Kokkos package
|
2020-01-29 14:10:42 -07:00 |
|
|
|
90ff2eb6c9
|
modified versions of creating atoms on subset of lattice, ditto for set type/fraction
|
2020-01-21 13:31:47 -07:00 |
|
|
|
b6374bacfb
|
enable replicate to work with local ptrs
|
2019-12-18 08:56:03 -07:00 |
|
|
|
db6d272303
|
more additions to USER atom styles and bug fixes
|
2019-12-13 13:54:12 -07:00 |
|
|
|
ccca80a6a5
|
changes to enable atom_style hybrid to work
|
2019-12-02 15:39:54 -07:00 |
|
|
|
4f6cb13592
|
added atom styles with bonus data, also a few USER packages
|
2019-11-27 16:03:50 -07:00 |
|
|
|
6c18e366d7
|
changes to start to make atom style hybrid work
|
2019-11-26 18:34:51 -07:00 |
|
|
|
3736af0aaf
|
initial refactoring on AtomVec class
|
2019-11-26 13:42:32 -07:00 |
|
|
|
11a3fd6ce4
|
Merge pull request #1556 from lammps/bug-maxexchange
more robust version of atom exchange size
|
2019-07-30 17:09:18 -04:00 |
|
