f671cd7765
Merge branch 'develop' into gran-temp
2022-11-01 14:10:28 -06:00
f9a004c752
synchronize comments and update formatting
2022-11-01 06:29:58 -04:00
d582d303ff
make compatible with g++ -ansi
2022-10-31 16:15:28 -04:00
6068e9df5a
make fully compatible with gcc -ansi
2022-10-31 16:13:25 -04:00
5d115fec90
check that wrapper for lammps_open() was compiled with -DLAMMPS_LIB_MPI=1
2022-10-31 16:12:56 -04:00
3ae2f9966b
work around warnings when compiling with C++ and gcc -pedantic
2022-10-31 16:12:02 -04:00
5ed7df248c
a real MPI library is required for the test example
2022-10-31 16:11:19 -04:00
c157b2dea2
add tests whether simple examples for coupling to the LAMMPS library can run
2022-10-29 03:46:52 -04:00
83dcf24092
update README
2022-10-28 21:14:24 -04:00
00c80adf59
add CMake build system
2022-10-28 21:14:14 -04:00
82d77e7ae1
update example
2022-10-28 21:14:01 -04:00
38335a4d47
update prototypes and struct entries for liblammpsplugin. port to windows.
2022-10-28 21:13:17 -04:00
9130f0a327
Working multi-element example
2022-10-28 14:17:24 -06:00
0159810cc8
add examples
2022-10-28 14:17:24 -06:00
3a57f5185d
add examples
2022-10-28 14:17:24 -06:00
d487d8af37
Update in.flat_membrane
...
shape updated to 1 0.99 0.99
2022-10-26 05:01:17 -04:00
34d70dd753
Merge branch 'develop' into new-pair_style-ylz
2022-10-24 18:27:24 -04:00
3c4b0a0c04
expand homepage checker tool to check a few more folders and apply updates
2022-10-24 10:58:39 -04:00
92f5c5efa1
check and convert a few more folders and files
2022-10-20 21:04:07 -04:00
38c24b68ad
update examples to match others
2022-10-18 14:48:37 -04:00
39020379da
fix permissions, error docs, URLs, whitespace
2022-10-18 11:53:38 -04:00
deb137db8a
Refactor amatrix
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Computation of long-range A matrix with pppm is optimized.
2022-10-18 07:27:05 +00:00
72e859acf8
New pair-style ylz added to ASPHERE package
2022-10-14 18:52:34 +08:00
37f4b557d9
remove algo keyword from in.conp
2022-10-14 08:20:41 +00:00
264d9c4aae
Piston example for ELECTRODE
2022-10-13 09:11:05 +02:00
0b17654bee
New pair-style ylz added to ASPHERE package
2022-10-13 13:45:09 +08:00
a0d859933c
Update from master
2022-10-12 09:49:55 -06:00
5f285e6aa3
Update documentation
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Make documentation of ELECTRODE fixes more complete by listing more warnings and describing options more fully.
Use utils::logical for toggle (on/off) options.
With the changes in etypes to auto-detect electrode types it makes more sense to make it an on/off toggle as well, so that we don't have inconsistent keyword types.
2022-10-12 12:00:46 +00:00
ea7e0fbb6c
Madelung benchmark
2022-10-12 07:01:44 +00:00
a38054cf32
change area_per_patch to area/patch
2022-10-10 16:03:09 -05:00
ba45678528
DIELECTRIC package doc and example updates
2022-10-10 11:04:04 -05:00
b3fa2b7c4f
update of DIELECTRIC package documentation and examples
2022-10-10 11:03:52 -05:00
be98b5a168
Merge pull request #3458 from Boogie3D/mliappy_unified
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MLIAP Unified Interface
2022-09-26 20:33:17 -04:00
1dc3c8fc26
remove hippynn examples
2022-09-26 19:56:00 -04:00
30ddb2d4b4
Merge branch 'clean-master2' of github.com:julient31/lammps into llg-correction
2022-09-26 07:53:09 +02:00
e24b4bec01
Adding a new test problem for large damping in the LL equation.
2022-09-26 07:49:51 +02:00
cca7a53132
Patching heat implementation and adding example
2022-09-25 14:53:53 -06:00
12e0681ec6
simplify inputs and normalize quadratic potential
2022-09-25 00:15:49 -04:00
0ed0d757ec
refactor unified LJ example input to embed the python code into the input
2022-09-24 21:08:43 -04:00
46820a90c5
modernize and improve error message handling
2022-09-24 04:12:54 -04:00
f1756eeeee
update unified LJ Ar example to include creating the pickle in the input
2022-09-24 03:33:19 -04:00
a3326841ad
Add MLIAP NumPy Ta06A example
2022-09-23 17:01:59 -06:00
9eee1bbb5f
Fix MLIAP Unified LJ example logs
2022-09-23 16:04:15 -06:00
43aabc7985
Update comments and documentation
2022-09-22 18:29:45 -06:00
b4bc780c76
Merge branch 'lammps:develop' into mliappy_unified
2022-09-22 02:14:54 -06:00
4b8d3f7393
Merge branch 'pod' of https://github.com/cesmix-mit/lammps into pod
2022-09-17 10:34:55 -04:00
2185dd837d
clean up CMakeLists.txt
2022-09-17 10:34:21 -04:00
697ccc0e2c
Working Ta example
2022-09-17 08:31:21 -06:00
c72797c7c6
Ta example XYZ files
2022-09-17 07:10:35 -06:00
13c76e4b3a
Delete compute.snap.dat
2022-09-16 17:16:27 -06:00
