950bfb84a9
Clean up after renaming back to fix python/move
2017-12-15 13:27:27 -05:00
4d725c3153
Revert "Rename fix python/move to move/python"
...
This reverts commit 4d915dba08
2017-12-15 13:17:12 -05:00
4d915dba08
Rename fix python/move to move/python
2017-12-05 23:42:57 -05:00
f8891a4451
Rename fix python/integrate to python/move
...
This is to avoid confusion to what LAMMPS considers to be an
integrator like Verlet and RESPA.
2017-12-02 01:04:46 -05:00
51688b2504
Improve performance of Python integrator (NVE_Opt version)
...
Removing the loop over atoms by using NumPy array indexing allows to recover
performance close to that of plain fix nve.
2017-12-02 00:40:21 -05:00
93be2d264e
Detect correct integer type in lammps python interface
2017-12-02 00:39:15 -05:00
b9fd1156b2
Completed first version of fix python/integrate
...
This includes an example of how to implement fix NVE in Python.
The library interface was extended to provide direct access to atom data using
numpy arrays. No data copies are made and numpy operations directly manipulate
memory of the native code.
To keep this numpy dependency optional, all functions are wrapped into the
lammps.numpy sub-object which is only loaded when accessed.
2017-12-02 00:39:15 -05:00
998aedc6c1
Merge pull request #670 from vishalkenchan/pair_style/coul_wolf_cs
...
add coul/wolf/cs and born/coul/wolf/cs pair styles for CORESHELL package
2017-10-20 16:09:33 -06:00
aaf5e87c84
Merge pull request #703 from akohlmey/custom-rigid-body-generation
...
Allow rigid body generation from custom properties
2017-10-20 14:08:15 -06:00
ac6434e496
add input examples for custom rigid body definition
2017-10-20 13:54:45 -04:00
e284545c5b
added some documentation and reference example
2017-10-20 12:03:22 +02:00
281b1dc375
small updates to recently added docs and rename of an example dir
2017-10-18 14:56:47 -06:00
e93f8f8889
Merge pull request #671 from danicholson/user-uef
...
USER-UEF package for extensional flow
2017-10-18 13:38:56 -06:00
957263431a
Ensure consistency with documentation
2017-10-04 09:38:43 +02:00
f07719e924
make fix rhok examples more consistent with LAMMPS conventions:
...
- move example folder to examples/USER/misc/
- comment out writing of trajectory files
- reduce run length (for easier testing for regressions)
- record example outputs for 1 and 4 MPI processes
- rename readme.md to README.md for visibility
2017-10-03 10:08:38 -04:00
5f527091b8
Update readme.md
2017-10-03 12:02:01 +02:00
30aaa7e47b
Update readme.md
2017-10-03 12:00:43 +02:00
74dcf0bf9b
Update readme.md
2017-10-03 11:54:46 +02:00
e9b07a7a10
Update readme.md
2017-10-03 11:52:48 +02:00
fd8f5f8f9e
Update readme.md
2017-10-03 11:52:08 +02:00
5c59eb637b
Update readme.md
2017-10-03 11:49:57 +02:00
250ef9f837
Update readme.md
2017-10-03 11:46:08 +02:00
e44f370d49
Update readme.md
2017-10-03 11:44:52 +02:00
1e790fbafe
Update readme.md
...
Now use the standard namings.
Corrected spelling errors.
2017-10-03 11:44:23 +02:00
35cc795972
Update in.setup
2017-10-03 11:17:43 +02:00
245bf74552
Rename setup.lmp to in.setup
2017-10-03 11:16:54 +02:00
7e8bbe8481
Rename pinning.lmp to in.pinning
2017-10-03 11:16:29 +02:00
e6d687faac
Rename crystal.lmp to in.crystal
2017-10-03 11:15:49 +02:00
1dffb0cf82
reran npt_biaxial examples
2017-10-02 23:27:10 -04:00
00aef0fe00
rerun logfiles for USER-UEF example inputs
2017-10-02 17:40:46 -04:00
4ef63feea7
reran examples
2017-09-29 15:50:31 -04:00
855b6000ef
initial commit. doc is in the works
2017-09-28 16:34:18 -04:00
34c1adb4dd
Merge https://github.com/lammps/lammps
2017-09-28 12:28:58 +02:00
f1aea57e30
Update readme.md
2017-09-25 18:48:21 +02:00
b35f2ff8b4
Example of Interface Pinning Computation
2017-09-25 18:44:24 +02:00
ee487ef4aa
Merge pull request #652 from junghans/latte
...
Add LATTE fix
2017-09-22 10:32:19 -06:00
a8ae886667
update fix latte examples and virial
2017-09-21 10:40:54 -06:00
3381a43378
Added readme.m
2017-09-21 16:20:06 +02:00
73708b091c
Added readme file, and removed old files
2017-09-21 16:17:26 +02:00
5e35ab251b
fixed sucrose
2017-09-20 17:11:49 -06:00
ad25a95297
whitespace cleanup
2017-09-20 11:13:13 -04:00
e7d042ba1a
convert DOS/Windows CR-LF line endings to native format
2017-09-20 11:12:58 -04:00
dd49d54889
new SNAP potentials and examples
2017-09-20 08:54:30 -06:00
ac897ea645
LATTE package doc update and some small code changes
2017-09-19 16:27:25 -06:00
5f1842829e
activate virial contribution in fix lb/rigid/pc/sphere by default and protect virial computation with evflag
2017-09-17 21:10:41 -04:00
2f6be88c4a
Merge remote-tracking branch 'origin/master' into exaalt
2017-09-08 07:04:12 -06:00
7b1542a0ba
merging stable and exaalt branches into exaaltstable
2017-09-07 16:31:50 -06:00
4161868bcf
Merge pull request #640 from ohenrich/user-cgdna
...
USER-CGDNA - sequence-dependent stacking and h-bonding strength
2017-09-06 08:52:05 -06:00
b170606052
Merge pull request #620 from amilumas/master
...
Temper_NPT
2017-09-05 10:08:55 -06:00
12fe614ddf
Added sequence-dependent stacking and base-pairing strength
2017-09-05 10:48:38 +01:00
