724a9978c8
Merge branch 'master' into exchange-biquadratic
2020-11-12 10:39:10 -05:00
c68829f17d
update granular pair style example to comply to tighter history fix requirements
2020-11-06 17:17:18 -05:00
bfb8f0f4c0
Merge branch 'clean-master2' of github.com:julient31/lammps into exchange-biquadratic
2020-10-27 09:41:19 -06:00
8976cf0230
Update data.spce
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The masses were assigned wrongly in the data file (although they eventually get overwritten in the in.gcmc.h2o script)
2020-10-27 00:35:51 -04:00
a3c887accb
update examples and include restart example, too.
2020-10-27 00:31:25 -04:00
d64bbb99bf
add examples for demonstrating the use of atom style template
2020-10-26 23:10:45 -04:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
2ed11f55d6
fix URLs to documentation files
2020-10-21 11:12:13 -04:00
0a30398d1f
get rid of obsolete README note. We have long ago fixed the aliasing issue in Coulomb tabulation
2020-10-21 11:10:26 -04:00
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remove outdated "examples/accelerate" folder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
414cf024cd
Merge branch 'clean-master2' of github.com:julient31/lammps into exchange-biquadratic
2020-10-12 11:45:57 -06:00
73b2ad0acc
- slight modifs of the damped exchange example
2020-10-12 11:38:52 -06:00
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
4baf60ffd1
adding examples of the biquadratic pair_style and offset option
2020-10-05 20:47:07 -06:00
2d7494186c
rerun all validations tests (modifed one)
2020-10-05 19:37:24 -06:00
2825abb028
Improved scripts validaton problems
2020-10-05 17:13:54 -06:00
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
121dc82f1b
Merge branch 'clean-master2' of https://github.com/julient31/lammps into exchange-biquadratic
2020-10-02 10:57:38 -06:00
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
