fe20490891
more use of utils::sfread()
2019-10-17 17:06:12 -04:00
63cb0775ef
handle the case where /proc/self/fd/# does not exist (anymore)
2019-10-17 13:17:19 -04:00
cad6293078
use new utils::sfread() utility function in several classes
2019-10-17 11:29:08 -04:00
7d1cd63e1d
added a safe fread variant with error checking.
2019-10-17 09:46:18 -04:00
4e6f83ced2
Merge pull request #1726 from akohlmey/singularity
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Add Singularity definition files suitable for compiling and debugging LAMMPS
2019-10-16 21:12:22 +02:00
437c0e59f2
Merge pull request #1724 from lammps/lepton-cxx11-handling
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Upgrade Lepton library, handle its C++11 requirement
2019-10-16 21:11:00 +02:00
7d5bf968f5
Merge pull request #1728 from evoyiatzis/patch-2
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Update compute_gyration_shape.cpp
2019-10-16 21:10:12 +02:00
10031e91bd
Update false_positives.txt
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Added the name of Mattice in the list
2019-10-16 20:25:53 +02:00
38c819c281
Update compute_gyration_shape.txt
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Addition of a textbook where the computed quantities are presented in more detail
2019-10-16 20:12:46 +02:00
2c9ae7ab4b
Add -DCOLVARS_LEPTON, track user's choice via DISABLE_CXX11_REQUIREMENT
2019-10-16 08:35:37 -04:00
d02f806735
Merge pull request #1727 from yafshar/master
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Set KIM pointer appropriately for Energy
2019-10-16 11:52:44 +02:00
b023e93ac2
Update compute_gyration_shape.cpp
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Correct for squaring the eigenvalues of the gyration tensor and simplifying the expressions for the shape parameters
2019-10-16 10:19:06 +02:00
6b0aba9db0
Merge pull request #1725 from charlessievers/fix_gjf_bugs
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Fix gjf bugs
2019-10-16 00:36:08 +02:00
681a0e12e3
Set KIM pointer appropriately for Energy
2019-10-15 15:38:19 -05:00
bfcab685ce
add reference outputs to example input
2019-10-15 17:28:35 +02:00
3ab4be859c
Merge branch 'master' into fix_gjf_bugs
2019-10-15 17:16:33 +02:00
645df22eb9
fix incorrect order of commandline flags in example
2019-10-15 16:36:50 +02:00
e4bbfc992b
Singularity definition files for compiling LAMMPS
2019-10-15 16:22:08 +02:00
e7d1d547a1
Merge pull request #1719 from akohlmey/pppm-tip4p-triclinic
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Correct pppm/tip4p styles for triclinic boxes
2019-10-15 10:10:39 +02:00
37456733bf
prefer local mpi.h file by using '#include "mpi.h"' instead of '#include <mpi.h>'
2019-10-15 09:28:34 +02:00
d53b882a5a
Fixed vfull tally bug in KOKKOS
2019-10-14 19:28:20 -07:00
623e8078e3
Fixed vfull tally bug
2019-10-14 19:11:50 -07:00
a517cffd8f
Corrected differing syntax in fix_langevin.cpp
2019-10-14 14:41:03 -07:00
9c5c33e869
Updated gjf examples
2019-10-14 14:39:45 -07:00
b6af3c7ad0
Conventional make tweaks to handle Lepton C++11 requirement
2019-10-14 16:05:45 -04:00
b6a6638f49
Add CMake recipe for USER-COLVARS, test C++11 before including Lepton
2019-10-14 16:05:45 -04:00
e04a18fc4f
Upgrade Lepton library to version 2019-06-02
2019-10-14 16:05:45 -04:00
28c9255f99
don't include USER-PLUMED in "most" preset
2019-10-14 08:02:59 -04:00
25b114eeb4
avoid compilation failure without installed packages
2019-10-14 07:56:37 -04:00
be01cfffa3
fix typo and port find_M() code to USER-OMP version
2019-10-14 07:53:24 -04:00
94b80f9ac6
correct pppm/tip4p to give correct forces with tip4p with triclinic cells
2019-10-13 17:47:09 -04:00
8f431b0fb8
Merge pull request #1716 from akohlmey/topology-interaction-check
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Add topology interaction check to Force::init()
2019-10-11 20:47:14 +02:00
cd0e408d90
Merge pull request #1714 from athomps/clebsch-gordan-check
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Added invisible helper function to check values of Clebsch-Gordan coeffs
2019-10-11 20:45:50 +02:00
346b3c53ee
Added comm->me check
2019-10-11 11:07:02 -06:00
29574eaa45
added "likewise" as suggested by @sjplimp
2019-10-11 17:19:47 +02:00
da56c7fc66
document freshly added warnings in header and manual
2019-10-11 16:47:35 +02:00
7bf2b99785
print warnings if force styles and topology data are inconsistent
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print a warning if there are bonds/angles/dihedrals/impropers in the
bond topology, but no corresponding style defined.
print an additional warning when special bonds scaling factors
for this kind of interaction is not 1.0 and thus the neighbor list
for pair styles may be affected, too.
2019-10-11 16:18:02 +02:00
2b8f300ce8
Merge pull request #1713 from jrgissing/bond/react-angle-constraints
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Bond/react: angle constraints bugfix
2019-10-11 14:48:56 +02:00
a1c49159a4
Added invisible helper function to check values of Clebsch-Gordan coefficients
2019-10-10 18:32:16 -06:00
4804acbb9b
angle constraint bugfix
2019-10-09 21:17:39 -06:00
01f8071865
Merge pull request #56 from lammps/master
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rebase
2019-10-09 21:08:55 -06:00
6e244bc8dc
Merge pull request #1631 from jibril-b-coulibaly/patch-2
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Bug fixes for pair style granular
2019-10-09 14:14:48 +02:00
0cf60d0c62
Merge pull request #1709 from lammps/units-example
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New example/UNITS dir
2019-10-09 13:28:30 +02:00
f2840176b3
clarified the README
2019-10-08 18:14:32 -06:00
945f903683
added an examples/UNITS dir
2019-10-08 18:02:21 -06:00
e77e286d95
Merge pull request #1707 from charlessievers/lammps_gjf
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Lammps gjf small updates
2019-10-08 23:06:36 +02:00
0e10fbb133
Merge pull request #1690 from charlessievers/third_order
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Added third order, added documentation, took out extraneous lines, ad…
2019-10-08 21:57:15 +02:00
9b15f4e2dc
Added the change to langevin gjf documentation
2019-10-08 12:47:30 -07:00
4f57332a89
Merge pull request #1706 from TOFarmer/create_bonds_improper
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Add single/improper to create_bonds
2019-10-08 21:40:31 +02:00
23b21a82b5
Merge pull request #1699 from akohlmey/collected-small-changes
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Collected small changes for next patch release
2019-10-08 21:39:55 +02:00
