5ac910a748
remove redundant file
2020-10-19 15:46:49 -04:00
2c54b7e505
update USER-SMD examples: rename files, shorten runs and add logfiles
2020-10-19 15:45:26 -04:00
f67d9bb523
Correct USER smd examples and remove tabs
2020-10-19 14:56:40 +02:00
dc8e6bc5ab
mention example using the new Fortran module in examples/COUPLE/simple
2020-10-14 23:29:03 -04:00
07387d5e6c
remove outdated "examples/accelerate" folder
2020-10-14 07:56:58 -04:00
84c9fcf6e9
add legacy warning to F77 style Fortran wrapper
2020-10-09 11:15:15 -04:00
5457accb3d
make the legacy fortran wrapper work (again)
2020-10-09 07:52:36 -04:00
ca3d10fa39
need to define LAMMPS_LIB_MPI
2020-10-09 07:37:25 -04:00
a581b4b85e
Merge pull request #2412 from lammps/progguide-updates
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Updates to the Programmer Guide part of the Manual
2020-10-08 21:50:37 -04:00
4995ab3264
Merge pull request #2403 from akohlmey/fortran2-updates
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Update of fortran2 interface for recent changes in the C-library interface
2020-10-08 20:23:44 -04:00
02b10380bc
Create ctypes only neighbor list API variant
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This moves the lammps.get_neighlist() method to lammps.numpy.get_neighlist().
lammps.get_neighlist() now returns a NeighList object, while the NumPy variants
returns a NumPyNeighList object. The main difference between the two is that while
the ctypes variant returns neighlist elements as
atom idx (int), numneighs (int), neighbors (POINTER(c_int))
the NumPy variant returns
atom idx (int), neighbors (numpy.array)
2020-10-05 16:21:37 -04:00
086a71ba46
incorporate LAMMPS fortran2 interface updates and apply a few corrections
2020-10-02 00:07:01 -04:00
2c7a686220
update fortran2 module
2020-10-01 23:20:52 -04:00
b1f6a6799c
Merge remote-tracking branch 'github/master' into coul_tt
2020-09-28 13:56:00 -04:00
c217c8df24
shorten example and do not print CPU time output to avoid false positives when comparing
2020-09-28 13:49:08 -04:00
064f735272
source files updated, examples changes
2020-09-25 16:08:20 +02:00
02c1480546
update README in examples/COUPLE/simple
2020-09-24 02:17:11 -04:00
ac78f8f1e1
update examples/COUPLE/simple sources to work with the current version of LAMMPS
2020-09-24 01:30:34 -04:00
2206de7c68
Examples added, bug fixed
2020-09-21 16:14:33 +02:00
4cbf821af3
modernize example
2020-09-20 14:03:13 -04:00
b4a1c9c24c
Update examples
2020-09-17 17:08:13 -04:00
be72ce2534
Simplify Python examples to use numpy.extract_atom
2020-09-17 16:51:46 -04:00
706a898163
Merge remote-tracking branch 'origin/master' into python_interface_guide
2020-09-17 12:08:12 -04:00
e6703019bc
Update examples to use Python API constants
2020-09-16 16:10:43 -04:00
b99e005ca1
Update example output files
2020-09-09 18:26:34 -04:00
ae3a7d8901
minor changes to example
2020-09-01 17:02:24 +02:00
2ee6e9077a
Merge remote-tracking branch 'upstream/master' into 2020
2020-08-24 17:02:53 +02:00
e8fb7c7ece
big update
2020-08-24 16:54:16 +02:00
211beaee48
Merge pull request #2230 from evoyiatzis/widom
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Implementation of Widom insertions through a new fix widom command
2020-07-18 11:40:04 -04:00
55c3d139c1
add Widom spc/e example
2020-07-17 21:42:00 -04:00
4d4ae93ef8
add missing group names in fix widom. refactor group definition in fix widom and gcmc
2020-07-17 21:27:58 -04:00
c9342aec31
add lj example for fix widom
2020-07-17 15:02:11 -04:00
52715cc804
Merge branch 'master' into compute-mliap
2020-07-16 18:35:49 -04:00
095c6a9850
Finished cleaning up and testing. MLIAPData class is now fully integrated with ComputeMLIAP and PairMLIAP
2020-07-11 19:01:16 -06:00
f8321d77d8
add missing symlink
2020-07-11 13:05:41 -04:00
e38f970676
Extended to handle gradgradflag 0/1 options
2020-07-09 19:23:57 -06:00
06a199f7d0
Added gradgradflag option to compute mliap
2020-07-07 20:28:18 -06:00
2977a8aa15
Merge pull request #2211 from athomps/compute-mliap
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Add compute style mliap to MLIAP package
2020-07-06 12:47:41 -04:00
d1b5b0a168
Merge pull request #2210 from ohenrich/user-cgdna
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Update of example input and log files
2020-07-06 12:47:09 -04:00
134a2e8dd6
use fmtlib and utils::logmesg() in fix msst
2020-07-05 22:37:59 -04:00
c3f8644613
Merge branch 'master' into compute-mliap
2020-07-03 14:26:38 -06:00
8dae5d5fc7
Added special_bonds command to input files
2020-07-03 21:03:24 +01:00
9d0aee7426
Added doc page for compute mliap and updated examples
2020-07-03 13:43:51 -06:00
db43aadf09
Got compute working for quadratic model
2020-07-02 15:05:14 -06:00
cae9788d42
Changed the compute examples to expose effect of different list orderings
2020-07-02 14:43:48 -06:00
bf8043fdb8
Correctly reproduced examples/in.snap.compute, not yet for quadratic case
2020-07-02 14:34:11 -06:00
7350dd61d5
Tweaked input to match snap/in.snap.compute
2020-07-01 17:06:55 -06:00
c57564252c
Added descriptor file for compute mliap
2020-07-01 15:07:37 -06:00
aee3d9f2cd
Generated working example, not quite correct
2020-07-01 15:03:45 -06:00
5911ad49ba
use symlink instead of copy of the potential file
2020-06-28 16:50:39 -04:00
