73892711a5
mass replace calls to fread() with utils::sfread()
2019-10-19 09:25:49 -04:00
fb0dee49a2
Small changes to base dihedral_harmonic class
2019-09-09 12:06:52 -06:00
9477df4244
Merge branch 'master' into improve-include-consistency
2019-07-26 17:24:32 -04:00
5ca93e3651
move global settings in restart files for table styles to restart settings functions
2019-07-25 07:54:21 -04:00
2ca2d053fd
Merge branch 'master' into improve-include-consistency
2019-07-10 14:18:42 -04:00
054ff97a51
replace ATOTAGINT() calls with utils::tnumeric() in AtomVec classes
2019-07-10 00:27:31 -04:00
93748a18ae
further clean up of AtomVec classes after merging PR #1552 to master
2019-07-10 00:22:03 -04:00
06dcc9e283
Merge branch 'master' into improve-include-consistency
...
# Conflicts:
# src/USER-MESO/atom_vec_tdpd.cpp
2019-07-09 14:50:00 -04:00
cfaa537296
use alternate implementation of numeric conversion functions
...
these new functions allow to choose between aborting with Error::one()
and exiting with Error::all(). in the long run those should replace
all of the functions in Force.
2019-07-08 17:51:37 -04:00
b469ff6791
need to include 'force.h' header for conversion functions
2019-07-07 16:06:30 -04:00
15e1b39531
validate more numbers read from data files through using force->numeric()/force->inumeric() instead of atof()/atoi()
2019-07-07 15:52:21 -04:00
57a5588549
cleaning up include file handling in packages MOLECULE and PERI
2019-07-07 15:46:34 -04:00
416911aa7e
more rearranging of include file order to put implementation headers first
2019-07-03 21:57:39 -04:00
4ec3a508fc
bulk removal of #include <cstdio> from header files
2019-06-27 21:54:07 -04:00
400751f30f
remove redundant call to broadcast r0
2019-06-11 19:09:23 -04:00
4fbf96a353
Bugfix for bond_style table with MPI
...
Summary
Very small bug fix - an incorrect MPI datatype was causing undefined behaviour for tabulated bond potentials (bond_style table).
Author(s)
Sam Niblett, LBNL
Licensing
By submitting this pull request, I agree, that my contribution will be included in LAMMPS and redistributed under either the GNU General Public License version 2 (GPL v2) or the GNU Lesser General Public License version 2.1 (LGPL v2.1).
Backward Compatibility
No impact
Implementation Notes
The equilibrium bond length of the tabulated potential (tb->r0) was incorrectly specified as an MPI_INT during a broadcast. Therefore, all non-root processes received a truncated value of this parameter. This simple fix produced the expected behaviour for me.
2019-06-11 13:48:01 -07:00
96e51d11ad
equilibrium angle must be converted to radians in angle style table
2019-04-29 10:09:33 -04:00
2f20581b29
Merge pull request #1374 from akohlmey/collected-small-fixes
...
Collected small changes for the next patch release
2019-03-25 13:15:45 -04:00
1bd47f0318
Merge pull request #1365 from martok/meamc-evclear
...
Consolidate clearing of eflags and vflags
2019-03-25 13:14:59 -04:00
b975d59d9f
make use of copymode flag in pair style destructors consistent
2019-03-22 05:15:02 -04:00
487671c46b
enable write_data functionality for more dihedral styles
2019-03-19 12:10:30 -04:00
ff2d8e55c9
use ev_init for bonds
2019-03-13 17:54:10 +01:00
fbd600592b
use ev_init for dihedrals
2019-03-13 17:53:22 +01:00
6e6f903818
use ev_init for angles
2019-03-13 17:51:41 +01:00
c7af948dfc
use ev_init for impropers
2019-03-13 17:50:50 +01:00
17c81295c2
use ev_init for fixes
2019-03-13 17:50:10 +01:00
06a57dd659
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
eaf2ca9c84
Merge pull request #1272 from lammps/utility-functions
...
Add library of utility functions to make LAMMPS code simpler and more consistent.
This is the first part of multiple pull requests that will add some more of these functions and will apply them to more of LAMMPS.
2019-02-13 16:30:46 +01:00
c42b269803
convert several more table styles to use utils::sfgets()
2019-02-05 16:18:55 +01:00
54b9a1335c
Add Kokkos version of angle_cosine
2019-01-28 11:29:28 -07:00
6702f65fbb
Fix mistake in virial calculation for improper_fourier and improper_umbrella
2019-01-15 10:06:42 +01:00
1991ff6c48
consistent formatting: replace "if( XXX)" with "if (XXX)"
2018-12-29 17:08:12 -05:00
1fc3b4618c
remove dead code and silence compiler warnings
2018-11-15 16:50:56 -05:00
4c1fbc359a
use tagint when unpacking atom tags from communication buffers
2018-11-14 05:28:19 -05:00
9c27548a5c
more replacing of sprintf() with snprintf()
2018-09-06 10:45:48 -04:00
71bc72ec13
formatting: add additional space to avoid bad syntax highlights
2018-08-27 22:13:43 -04:00
92a4dc25b1
Fix unused params in packages ( #1076 )
2018-08-24 10:42:08 -06:00
e3e040227b
Fix issues in Kokkos topology files
2018-05-30 12:31:20 -06:00
749f1ff407
Merge pull request #875 from akohlmey/collected-small-fixes
...
Collected small changes and bug fixes for the next patch release
2018-05-03 11:28:00 -06:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
c7edc6636a
make sure all allocatable class pointers are initialized to NULL
2018-04-26 16:13:19 -04:00
6f9a2245d2
add write_data() support to 4 more dihedral styles, which completes the set
2018-04-23 16:56:19 -04:00
5221ac2d55
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
59dbb49cf9
remove trailing whitespace
2018-03-16 12:37:27 -04:00
ee862d8bf5
replace leading tabs
2018-03-16 12:34:33 -04:00
94a923191a
more whitespace cleanup
2018-03-15 22:02:02 -04:00
6b34a30528
compute energy correctly for bond style gromos
2017-10-20 14:53:22 -04:00
374d619769
add gromos bond style
2017-10-16 14:57:12 -04:00
3df9caf435
drop const qualifier to allow bracketing of lookup index
2017-10-13 10:29:49 -04:00
fa2e5ac2d9
handle lookup exceptions consistently across energy and energy+force lookup in bond/angle style table
2017-10-13 10:13:34 -04:00
