f670dba3d0
3rd variant of Fortran wrapper for DFTB+ calling LAMMPS
2017-07-03 14:24:16 -06:00
6fc0a94e87
Merge pull request #524 from martok/package-meamc
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Package USER-MEAMC
2017-07-03 12:30:01 -06:00
db73eca29f
correct example inputs for recent changes to create_bonds command
2017-07-03 11:43:55 -04:00
1fff30af90
update or create example outputs for meam and meam/c
2017-06-30 15:30:06 -04:00
b0ddabbcde
update examples for fix filter/corotate to comply with new CHARMM restrictions
2017-06-22 00:19:21 -04:00
72a1364d85
Merge branch 'master' into package-meamc
2017-06-20 13:21:46 -04:00
d2610d9e7c
minor changes to NEB doc pages and examples
2017-06-20 08:19:23 -06:00
8988b692a3
modified the documentation, first and last freeend can have different spring constants
2017-06-19 16:30:42 +02:00
9b9f6d6fe2
USER-INTEL upgrade from M Brown
2017-06-16 16:56:28 -06:00
1a29048940
Merge pull request #531 from ohenrich/user-cgdna
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Affiliation Update for USER-CGDNA
2017-06-15 08:54:52 -06:00
0a6b3f8790
Merge pull request #527 from dstelter92/master
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Added compute_scalar to fix_grem
2017-06-15 08:54:22 -06:00
a4bc233d86
Merge pull request #525 from akohlmey/user-tally-refactor
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Refactoring of USER-TALLY computes to handle sparse/hybrid system for many processors plus bugfixes
2017-06-15 08:51:24 -06:00
9a7207e34c
Merge pull request #511 from akohlmey/add-compute-cnp
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Integrate compute cnp/atom contributed by Paulo Branicio (USC)
2017-06-15 08:38:05 -06:00
34cfc7bd51
Merge pull request #490 from EmileMaras/NEB-Change
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added several features to the NEB
2017-06-15 08:23:04 -06:00
c98bb7fa5f
Corrected minor bug in utility script
2017-06-15 12:57:44 +01:00
77ca68a2b4
Changed affiliation
2017-06-15 12:52:19 +01:00
e7634a44f4
updated thermo_modify in example
2017-06-14 13:11:54 -04:00
3214d639aa
removed unneeded .gitignore
2017-06-14 12:26:52 -04:00
0ad66ecb89
Added compute_scalar to fix_grem for easier output managment, updated example to show use
2017-06-14 12:18:22 -04:00
7a05d87f7c
update USER-TALLY examples
2017-06-12 22:20:36 -04:00
bab292b551
Create package USER-MEAMC
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Step 1: very literal translation of lib/meam
2017-06-11 11:29:23 +02:00
e03cc99467
made the command options more lammps standard style
2017-06-02 23:42:16 +02:00
2b3c124e61
add example input for compute cnp/atom
2017-05-31 00:43:53 -04:00
22fdb1fc14
SNAP changes by Aidan
2017-05-30 10:21:07 -06:00
c904cfb8bc
removed a bug in fix_neb.cpp which prevented the freeend to work properly, plus added an example for the neb freeend
2017-05-29 15:49:04 +02:00
32c87f3131
removed a bug in fix_neb.cpp which prevented the freeend to work properly, plus added an example for the neb freeend
2017-05-29 14:00:13 +02:00
8bc829c7f1
change example inputs to be backward compatible
2017-05-22 14:40:01 -04:00
654e09e999
correct input examples affected by the Pair::settings() bugfix
2017-05-18 18:34:27 -04:00
6ac9b7a1b0
Merge pull request #482 from akohlmey/add-pair-python
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Add python pair style for implementing simple pairwise additive potentials in python
2017-05-18 11:15:58 -06:00
0208fe9996
update example outputs
2017-05-18 00:46:49 -04:00
8d46aa6056
add readme file to discuss various python pair style usage examples
2017-05-18 00:31:54 -04:00
09f3b687f7
new long-rance example with using hybrid/overlay and table only for lj part
2017-05-18 00:31:15 -04:00
436d3fd761
make hybrid example use half the atoms with python, half with lj/cut
2017-05-18 00:30:41 -04:00
9833f38499
change coulomb example to use cutoff coulomb
2017-05-18 00:30:19 -04:00
67962b15fc
a bunch refactoring changes in the python pair style and the examples
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- make all python potential classes derived from LAMMPSPairPotential
which contains shared functionality. We currently don't check
for supported atom types. may want to add that again later.
- keep track of skipped atom types in the C++ code.
- add test against units setting. must set self.units='...' in constructor
- make compute_force method consistent with Pair::single() in LAMMPS and return force/r instead of force.
- rename potentials.py to py_pot.py
- update test runs. some small tweaks.
2017-05-17 20:55:48 -04:00
1d48f287f0
add partial documentation for pair style python
2017-05-17 19:05:18 -04:00
43efe9e417
adding Pair::single() support to python pair style and examples
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with the single function, python pair styles can be massively
sped up and made compatible to accelerators, as one can translate
the analytic force and energy functions through LAMMPS into suitable
tables and then simply use the on-the-fly tables for production runs
2017-05-17 17:20:56 -04:00
a34c935e20
update log files in python pair style example
2017-05-17 08:00:21 -04:00
13e16dc3f1
update log files for pair style python examples
2017-05-17 07:52:13 -04:00
96f0a82aa5
simplify class names in pair style python examples. add SPC/E water example
2017-05-17 07:48:15 -04:00
7caf6cf459
Change how a Python pair style is loaded
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Implements a class loader which takes a fully qualified Python class
name, loads the module and creates an object instance.
To add flexibility, the current working directory and the
directory specified by the LAMMPS_POTENTIALS environment variable are
added to the module search path.
2017-05-16 23:29:48 -04:00
35e92733e9
import multi-element compatible pair style edip as edip/multi
2017-05-16 17:40:59 -04:00
14f3deed6b
Minor coefficient lookup improvement
2017-05-15 18:43:46 -04:00
93cc6f4a5d
Use in syntax for key lookup for Python 3 compatibility
2017-05-15 17:34:48 -04:00
6a1f7e61f2
provide reference output for python pair style inputs
2017-05-15 00:25:11 -04:00
df55a90ef6
some example input file tweaks
2017-05-15 00:22:03 -04:00
f484ab6dfb
completed lj parameter set and compute functions for melt example
2017-05-15 00:14:36 -04:00
86283c6309
make melt input consistent with melt example again
2017-05-15 00:13:32 -04:00
34cc3946b8
first few pieces of pair style python
2017-05-14 18:29:06 -04:00
06c151421c
Merge pull request #478 from akohlmey/add-python-source-cmd
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Add python support features
2017-05-12 13:28:20 -06:00
