76ef41a901
overload Atom::add_molecule() with function accepting a JSON object
2025-05-23 00:08:58 -04:00
2fe88a1e9e
further refactor molecule class
...
- make constructor only do basis init, processing of command args to function
- add function to process json object (either directly or from command processing)
- distribute json object across processes as binary serialization
2025-05-22 23:27:10 -04:00
30b555d7dc
add units keyword
2025-05-22 23:23:22 -04:00
0df77ef7ca
start a tools/json folder with molecule schema and README
2025-05-22 21:42:33 -04:00
7b5b6f19b7
continued refactoring of Molecule class to include support for JSON
2025-05-21 16:24:41 -04:00
a46d32e4d4
improve error messages
2025-05-21 12:20:00 -04:00
7328dedb7b
add JSON file detection by trying to parse it and catch exception
...
this also stores the file title and checks for compatible
application, format, and revision entries
2025-05-21 12:14:16 -04:00
30010a8929
small updates
2025-05-21 12:12:34 -04:00
2744647c75
Merge pull request #4594 from akohlmey/collected-small-changes
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Collected small changes
2025-05-19 22:13:37 -04:00
b3402eaae8
Merge pull request #4424 from jtavenner-dev/kmc
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add fix neighbor/swap
2025-05-19 20:57:00 -04:00
b9b59bd23c
small clarifications and corrections. Sync with current state of affairs
2025-05-19 11:31:42 -04:00
a821654ef5
correct error message
2025-05-19 11:30:51 -04:00
2968a62937
continue refactoring for bio force field and water moldel discussions
2025-05-17 23:30:18 -04:00
e393b9803b
add information about the OPC model to the TIP4P howto
2025-05-17 22:41:42 -04:00
63ee449dc1
reformulate description of force components
2025-05-17 21:15:48 -04:00
031fab210f
update unittest for change in compute pair/local
2025-05-15 23:28:46 -04:00
629ec2eabe
update for consistency with docs
2025-05-15 23:16:31 -04:00
5fd4d6bb87
remove directionCorrection and update docs for compute pair/local and compute bond/local
2025-05-15 23:15:59 -04:00
c3c0180649
correctly check for 32bit integer overflow
2025-05-15 08:15:35 -04:00
19cfd08eb8
correctly enable GPU package and make fix imd wait in background for bucky+cnt example
2025-05-15 08:15:01 -04:00
179d4f0148
work around C++ error
2025-05-15 02:53:51 -04:00
32588f075e
remove assignments of variables to themselves
2025-05-15 02:53:12 -04:00
01bde55e9a
match all argument types for powint()
2025-05-13 12:53:03 -04:00
68d2414b59
Merge branch 'fix-kokkos-log2' of https://github.com/Luthaf/lammps into collected-small-changes
2025-05-13 12:52:15 -04:00
9ba50df9d8
Select one overload of log2 for the kokkos build
2025-05-13 16:09:13 +02:00
83fa2cbc93
enable PotentialFileReader class to change line buffer size
2025-05-13 06:02:10 -04:00
fdd91e597e
add a few more tests for extracted global properties
2025-05-13 02:44:05 -04:00
75907ccf91
add support to extract eflag/vflag_atom/global as global properties
2025-05-13 02:32:27 -04:00
2bcac9efba
fix spelling issue
2025-05-12 12:13:05 -04:00
ef89edc4c6
Additional edits
2025-05-09 14:53:27 -06:00
bb62f46404
Merge branch 'kmc' of https://github.com/jtavenner-dev/lammps into kmc
2025-05-09 14:27:05 -06:00
17da04f07b
Cleaned up language errors
2025-05-09 14:25:08 -06:00
6436cc87b7
Corrected inconsistent voro-ID compute references and examples
2025-05-09 14:23:03 -06:00
3215141d9e
Merge pull request #4584 from navlalli/update-docs
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Update fix qtpie/reaxff and fix qeq/rel/reaxff docs
2025-05-08 01:59:10 -04:00
3be9a40bf8
Merge branch 'develop' into update-docs
2025-05-08 01:09:17 -04:00
b69e8fff1f
Merge pull request #4587 from akohlmey/collected-small-changes
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Collected small changes and fixes
2025-05-08 01:07:29 -04:00
458c0844a8
fix typo
2025-05-07 17:44:38 -04:00
22cddeee78
fix spelling in comments
2025-05-07 16:49:43 -04:00
60fe08c328
clarify and rewrap
2025-05-07 15:47:35 -04:00
38dffe2283
Properly processing >1 fix set force
2025-05-07 15:42:57 -04:00
45944c4dc9
Fixing passed arg from type to index
2025-05-07 15:42:40 -04:00
6c2f11ce75
Merge branch 'develop' into update-docs
2025-05-07 13:21:39 -06:00
7c2c9ea286
add missing versionadded tag
2025-05-07 02:00:40 -04:00
615dd589dd
replace slow pow() function with faster and more accurate alternatives
2025-05-06 15:21:06 -04:00
c0a41bd638
Merge remote-tracking branch 'github/develop' into collected-small-changes
2025-05-06 15:06:43 -04:00
c1e9adbd80
Merge pull request #4574 from talinke/develop
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New Fix for GJF Langevin Dynamics
2025-05-06 13:24:06 -04:00
48df0448df
spelling
2025-05-06 12:05:12 -04:00
2d22092078
additional info for pair style lj/smooth from Aidan
2025-05-06 12:00:55 -04:00
afcb97aaf2
address spelling issues
2025-05-05 20:22:00 -04:00
fbfe1e6a7c
Merge remote-tracking branch 'github/develop' into collected-small-changes
2025-05-05 20:13:42 -04:00
