113db3ac73
fold group specific query functions into the more generic ID query functions
2020-10-05 13:41:12 -04:00
9353004e3e
add APIs to determine of LAMMPS is running and to interrupt a run cleanly
2020-10-04 11:23:49 -04:00
9dfb715296
add support for variable names to id introspection in library interface
2020-10-04 06:01:26 -04:00
1988e4c24c
add introspection for various kinds of IDs
2020-10-03 23:38:02 -04:00
a2f7aae6db
add API to query group names
2020-10-03 12:26:17 -04:00
01c85a3032
correct embedded docs
2020-10-03 12:25:56 -04:00
22cbac0b01
initial version of LAMMPS shell. without build system support (yet).
2020-10-03 09:49:35 -04:00
a79a7b2704
fix typo reported on lammps-users
2020-09-30 21:24:55 -04:00
29a7d598ac
update formatting style to be more consistent
2020-09-21 02:04:58 -04:00
4c51a8ae57
move version and num_ver from Universe to LAMMPS and make num_ver an int
2020-09-19 11:37:08 -04:00
e1397b9a88
Merge branch 'master' into collected-small-changes
2020-09-18 16:11:47 -04:00
635b7c04a5
Update docs and docstrings
2020-09-18 14:49:25 -04:00
9a6dfbc0ee
add some cross referencing
2020-09-18 13:45:33 -04:00
e0b22a51da
Doc updates
2020-09-18 12:35:07 -04:00
0e81803c8b
some embedded documentation tweaks
2020-09-17 22:00:58 -04:00
90abe12a3e
update LAMMPS version reference
2020-09-17 21:04:43 -04:00
445e57923f
add one-time deprecation warning to lammps_open() and lammps_open_no_mpi()
2020-09-17 21:01:38 -04:00
d88810f13a
Add datatype introspection methods to library
...
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
88cee4ff09
the library interface is for calling from C, so switch nullptr in comments/docs back to NULL
2020-09-15 19:07:07 -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
...
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
5da50d64c9
reformulate
2020-09-15 12:32:43 -04:00
3576464268
Merge branch 'master' into consistent-memory-usage
2020-09-15 12:25:16 -04:00
bb76215ef0
add library interface to retrieve memory usage info
2020-09-15 01:59:58 -04:00
39681acfa4
add cross reference
2020-09-14 21:03:39 -04:00
a1b2f82107
test for exceptions add example
2020-09-14 17:01:28 -04:00
f5e9804557
cosmetic
2020-09-14 14:24:34 -04:00
ac040dc85f
update prototype to allow constant strings
2020-09-14 12:17:49 -04:00
155e7de859
fix bug in lammps_has_style()
2020-09-14 12:16:53 -04:00
cc86214fe2
take back too eager change
2020-09-13 17:20:29 -04:00
96a5585d65
use more const char pointers
2020-09-13 17:12:11 -04:00
5a0623595b
make char * argument of lammps_get_thermo() const
2020-09-13 16:46:13 -04:00
f1ef7d85a8
T2345: Replace instances of NULL with nullptr
...
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
9d0c3bc665
replace some numeric constants in Atom and AtomVec classes with enumerators
2020-09-11 19:07:55 -04:00
bd72ef7996
add API to library/python interface to extract the MPI communicator
2020-09-09 22:03:11 -04:00
e238201be5
add a couple more versionadded directives
2020-09-09 13:21:19 -04:00
2b854ec64f
reformulate
2020-09-09 09:25:34 -04:00
a1cf6c087c
no need to use a deprecated argument in a newly added API
2020-09-09 09:06:28 -04:00
2a42fe66ad
discuss change to get LAMMPS handle as return value instead of argument
2020-09-09 09:06:00 -04:00
45f80f4f06
more include file updates found by iwyu
2020-09-02 22:52:22 -04:00
2802db4493
correct application of the BEGIN_CAPTURE macro
2020-09-01 09:41:26 -04:00
0541996919
Merge branch 'master' into master
2020-09-01 10:59:03 +02:00
7b6924329f
make doxygen docs and code consistent
2020-08-28 20:25:38 -04:00
a216d3f5f5
Fix typo
2020-08-27 17:47:49 -04:00
096cef40a8
remove redundant use of \brief
2020-08-26 19:44:23 -04:00
2f1086dfe4
Merge branch 'python-refactor' into library-refactor
2020-08-26 19:07:44 -04:00
1ad82d7cdb
add separator comment lines
2020-08-26 19:07:08 -04:00
