78e09e1854
refine the code and documentation
2018-03-23 13:26:40 +03:00
8de7c449fc
refactor code and examples to match LAMMPS conventions. whitespace cleanup. shorten examples.
2018-03-22 19:31:41 -04:00
375cf6124f
Finally updated the github tutorial
2018-03-13 17:27:23 +02:00
0c4c002f34
patch 8Mar18
2018-03-08 08:19:46 -07:00
63c0a35fab
remove code that has no effect
2018-03-07 11:12:08 -05:00
f91c36878c
remove dead code
2018-03-07 10:57:07 -05:00
47e2ca6eb2
apply bugfix to reaxff taper function as described in issue #828
2018-03-07 09:52:14 -05:00
070e85b44b
add restartinfo=0 to manbody file it was missing from
2018-03-06 12:45:40 -07:00
1ca928b331
dead code removal
2018-03-05 20:33:19 -05:00
a1bdea1dd8
avoid division by zero for pair styles meam and meam/c
2018-03-05 14:03:10 -05:00
45555b017d
Merge pull request #728 from danicholson/cluster-fragment-aggregate-fixes
...
Cluster/fragment/aggregate bugfixes
2018-03-02 15:52:26 -07:00
54f58faab5
Merge pull request #822 from andeplane/gcmc_mpi_error
...
Added error if gcmc is used with molecules on more than one processor
2018-03-02 14:41:03 -07:00
22b6764304
Merge pull request #819 from stanmoore1/package_installed
...
Add make package-installed command
2018-03-02 14:40:36 -07:00
39a09d3a54
Merge pull request #814 from stanmoore1/kk_snap_workaround
...
Workaround issue in pair_snap_kokkos
2018-03-02 14:40:20 -07:00
812a45451a
Merge pull request #816 from giacomofiorin/colvars-update-2018-02-23
...
Collected fixes and updates to Colvars library
2018-03-02 13:15:56 -07:00
d18ba3b188
Added error if gcmc is used with molecules on more than one processor
2018-03-02 11:23:34 -08:00
b1d3b56a17
apply bugfix reported in issue #820
2018-03-02 04:33:13 -05:00
8d0fdb17a6
Add make package-installed command
2018-03-01 10:39:06 -07:00
eadac15466
avoid multiple calls to delete [] on the same pointer.
...
thanks to @ExHP for pointing out this issue
2018-02-28 14:02:16 +01:00
58e01a9eee
plug memory leak in pair style lj/class2/coul/long with coulomb tables
2018-02-25 14:03:07 +01:00
5fb2979da7
allow dynamic groups for some standard walls interacting with point particles
2018-02-24 13:50:42 -05:00
948f4783aa
ring communication *is* called with outbut set to NULL, so don't error out on that.
2018-02-24 17:17:45 +01:00
fb6e7e8aea
add sanity checks for ring communication
...
we do not call memcpy() unless nbytes != 0 and source/target pointer is not NULL
we error out on illegal combinations of nbytes and inbuf/outbuf
2018-02-24 16:41:10 +01:00
bba4bd1489
support offsets for molecule IDs (if available) in read_data similar to atomIDs
...
suggested by felipe perez in https://sourceforge.net/p/lammps/mailman/message/36236631/
2018-02-23 18:02:05 -05:00
4a875dc67d
Workaround for compiler bug in gcc v4.9.3, manifest in KOKKOS SNAP
2018-02-23 09:01:34 -07:00
f3cf407a21
Collected fixes and updates to Colvars library
...
This commit includes several fixes to moving restraints; also added is support
for runtime integration of 2D and 3D PMFs from ABF.
Mostly changes to existing member functions, with few additions in classes not
directly accessible by LAMMPS. Also removed are calls to std::pow(), replaced
by a copy of MathSpecial::powint().
Relevant commits in Colvars repository:
7307b5c 2017-12-14 Doc improvements [Giacomo Fiorin]
7f86f37 2017-12-14 Allow K-changing restraints computing accumulated work; fix staged-k TI estimator [Giacomo Fiorin]
7c1c175 2017-12-14 Fix 1D ABF trying to do pABF [Jérôme Hénin]
b94aa7e 2017-11-16 Unify PMF output for 1D, 2D and 3D in ABF [Jérôme Hénin]
771a88f 2017-11-15 Poisson integration for all BC in 2d and 3d [Jérôme Hénin]
6af4d60 2017-12-01 Print message when issuing cv delete in VMD [Giacomo Fiorin]
4413972 2017-11-30 Check for homogeneous colvar to set it periodic [Jérôme Hénin]
95fe4b2 2017-11-06 Allow abf_integrate to start in bin with 1 sample [Jérôme Hénin]
06eea27 2017-10-23 Shorten a few constructs by using the power function [Giacomo Fiorin]
3165dfb 2017-10-20 Move includes of colvarproxy.h from headers to files [Giacomo Fiorin]
32a867b 2017-10-20 Add optimized powint function from LAMMPS headers [Giacomo Fiorin]
3ad070a 2017-10-20 Remove some unused includes, isolate calls to std::pow() [Giacomo Fiorin]
0aaf540 2017-10-20 Replace all calls to std::pow() where the exponent is not an integer [Giacomo Fiorin]
2018-02-23 08:34:53 -05:00
0003bb6766
merge capture regions, so the library interface code can compiled with exceptions
2018-02-23 14:20:39 +01:00
523978b4c7
dead code and uninitialized variables detected by clang
2018-02-23 12:04:15 +01:00
939b1b2d05
Workaround issue in pair_snap_kokkos_impl
2018-02-22 14:27:23 -07:00
77efd3dfb3
Merge pull request #813 from akohlmey/correct-neighbor-build
...
Make default argument for virtual method Neighbor::build() explicit
2018-02-22 08:48:06 -07:00
feb9f29fad
Merge pull request #812 from akohlmey/correct-integrate-setup
...
Make default argument for pure method Integrate::setup() explicit
2018-02-22 08:47:45 -07:00
bfdf464ee3
patch 22Feb18
2018-02-22 08:46:03 -07:00
99d5957a01
make default argument of virtual function Neighbor::build() explicit
2018-02-22 08:42:36 -05:00
65acd233ce
forgot to remove one default argument on a method derived from Integrate::setup()
2018-02-22 08:13:54 -05:00
cf3887c5e0
default arguments on polymorph/pure methods can lead to unexpected overloading in derived classes
...
argument for Integrate::setup() made explicit
2018-02-22 07:53:58 -05:00
bcef43c7d1
add code to check the ABI version of the LATTE library
2018-02-21 12:11:02 -05:00
aa1503b7e0
Merge pull request #800 from athomps/fix_gcmc_segfault_fix
...
Added warning to discourage use of group all and fixed some segfault …
2018-02-21 09:50:22 -07:00
d9d072df65
Merge pull request #809 from Jc11235/fix_neb_old_tangent_implementation
...
added old tangent to fix_neb for AGNI potential
2018-02-21 09:49:39 -07:00
a3cd600052
Merge pull request #786 from jrgissing/per_atom_prop_group
...
per-atom property dynamic group
2018-02-21 09:48:49 -07:00
a672874186
Update comment
...
Clarify the comment as to why this else branch was added and what this represents.
2018-02-21 10:04:13 +01:00
911529ab24
correct typo
2018-02-21 08:43:33 +01:00
a5a47899a3
make XDR support for dump style xtc compile on MacOSX
2018-02-20 22:10:21 +01:00
c399b75dec
2nd try on LATTE error returns, plus a couple minor doc edits
2018-02-20 12:52:12 -07:00
9cf99ef479
Merge pull request #806 from vishalkenchan/new_pair_lj_cut_coul_wolf
...
Lennard-Jones with Coulomb interactions accounted through Wolf sum
2018-02-20 11:55:37 -07:00
9f7b837f34
replace non-ASCII character
2018-02-20 17:18:56 +01:00
a8a38216ae
added old tangent to fix_neb for AGNI potential
2018-02-20 10:06:24 -05:00
7ec4a5818d
add USER-OMP versions of lj/cut/coul/wolf
2018-02-18 16:38:50 +01:00
44285f818f
more cleanup and respa code removal
2018-02-18 16:37:41 +01:00
98bcf51a45
there is no support for multi-cutoff r-RESPA in lj/cut/coul/wolf
2018-02-18 16:07:00 +01:00
c864e55adb
Lennard-Jones potential with Coulomb interactions accounted through Wolf summations
2018-02-18 14:20:59 +01:00
