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
df7fe4431f
make LAMMPS homepage URL and C++ indicator comments consistent
2021-04-22 21:26:07 -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
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
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
9d0c3bc665
replace some numeric constants in Atom and AtomVec classes with enumerators
2020-09-11 19:07:55 -04:00
6113169a47
IWYU based include statement cleanup
2020-09-02 17:39:34 -04:00
b33974cd19
add code to check for duplicate atom IDs in Bodies section
2020-07-14 12:44:50 -04:00
cf5c748fb4
Merge branch 'master' into feature-cnt
2020-06-12 05:53:17 -04:00
cee7cd5fe9
consolidate enumerator for per-atom array data types
2020-06-07 11:44:42 -04:00
97e69abcda
get rid of snprintf() and local buffers in atom style creation
2020-06-04 10:45:24 -04:00
4a2d3e95cb
Replace Atom::count_words with utils::count_words
2020-05-20 15:53:19 -04:00
bddd6d5e84
update
2020-05-19 23:19:49 -04:00
ed43c1e22b
Merge branch 'master' into feature-cnt
2020-05-18 18:23:16 -04:00
adc04f87f6
whitespace fixes
2020-05-01 08:24:24 -04:00
4eb4839f6d
renaming of variables and command names in USER-SPH
2020-04-30 16:40:09 -06:00
ecd3652f61
update to current master
2020-04-30 11:57:17 -06:00
fa4ef70829
code issues
2020-03-25 20:18:07 -04:00
53ccc4c607
fix code related issues
2020-03-20 14:21:24 -04:00
0204bf286b
CNT package
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The tubular potential model (TPM) force field for Carbon Nanotubes (CNTs) package.
2020-02-06 16:50:38 -05:00
ccc8f29d60
added support for USER-AWPMD package
2019-12-18 12:04:37 -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
9e52980aaa
all of remaining USER package styles except AWPMD
2019-12-03 11:15:16 -07:00
4f6cb13592
added atom styles with bonus data, also a few USER packages
2019-11-27 16:03:50 -07:00
3736af0aaf
initial refactoring on AtomVec class
2019-11-26 13:42:32 -07:00
64bdc59623
Implement GPU pair style lj/cut/tip4p/long/gpu
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Source code, Makefiles and Install for GPU-accelerated TIP4P pair style.
It is implemented as a part of the standard GPU package.
The style is compatible with the standard lj/cut/tip4p/long.
Also, this commit modifies "atom.h" just to
add a getter for variable 'max_same'.
2019-11-10 02:38:58 +03:00
8526e7a4cd
checking return value of ?scanf() calls to detect problems parsing files
2019-07-19 11:14:39 -04:00
daa53e3008
Merge pull request #1469 from julient31/pppm_spin
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Adding PPPM and Ewald solvers for electric dipoles and magnetic spins
2019-06-12 14:50:18 -04:00
daac3f7102
Merge pull request #1419 from akohlmey/report-uninstalled-pkg-style
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Improved error messages when a style is not found
2019-05-30 06:34:56 -04:00
2ee02cfadd
Don't reallocate views every time in neigh_bond_kokkos
2019-05-24 11:27:09 -06:00
a696b26301
Merge branch 'clean-master2' of github.com:julient31/lammps into pppm_spin
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Conflicts:
src/SPIN/pair_spin_exchange.cpp
src/atom.cpp
src/pair.cpp
2019-04-19 15:02:25 -06:00
f2113ab04a
update manual and headers for updated error message
2019-04-08 07:16:22 -04:00
09de4fb953
add support for checking consistency of atom bonus data
2019-02-17 15:01:13 -05:00
e3ddefb38b
update docs and header for removed error message
2018-11-29 02:03:56 -05:00
cf1d421e10
Commit JT 082318
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- corrected memory errors in pppm_dipole and pppm_dipole_spin
- created fm_long in atom_vec_spin
- fm_long added to fm in initial_integrate (in ComputeInteractionsSpin)
2018-08-23 15:18:30 -06:00
a315599bac
Commit modifs before release 1 (03/26/18)
2018-04-26 15:26:31 -06:00
ab200cff06
- linked list in the integration algorithm
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- new version of the coord2sector function
- possible to read_data a spin .data file
2018-04-26 14:58:43 -06:00
f4bb33de4b
Memory corrections
2018-04-26 14:58:42 -06:00
9b0f8a0c55
First commit for the SPIN package.
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Changes to come:
-Exchange interaction computation to check (loop on neighbors),
-Temperature/random fluctuations to correct (effects too strong),
-Physical results to check,
-Add final interactions (DMI, ME, Dipolar),
-Compute spin temperature (Nurdin and Ma formslisms),
-Work on MPI parallelization,
-Ewald sums to implement (see with Stan's pakage),
-See for prefered magnetic axis (Mitchell's idea),
2018-04-26 13:08:54 -06:00
5221ac2d55
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
5fd17670b1
new reset_ids command and dump_modify delay option
2018-03-28 11:31:35 -06:00
