2fa9e5fefb
Completed brute force parallel implementation using MPI_Allreduce()
2019-10-24 19:48:41 -06:00
b44b1f94b7
Merge remote-tracking branch 'upstream/master' into compute-grid
2019-10-24 17:47:03 -06:00
59e3b4c5ba
Fixed bug in lammps.py
2019-10-24 16:12:23 -06:00
5956908cfd
Added cols for coords
2019-10-23 21:51:36 -06:00
0fc325c98b
Got a first pass working for ortho and tri grids
2019-10-23 18:56:21 -06:00
8374280383
Got a first pass working for ortho and tri grids
2019-10-23 18:46:28 -06:00
634c0537a1
Merge pull request #1738 from akohlmey/singularity-update
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Update singularity definition files in tools folder
2019-10-23 00:19:52 +02:00
648799ef5e
Add PowerTools repo for CentOS8 Singularity definition
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Some packages were moved into a PowerTools repo in RHEL8/CentOS8.
2019-10-22 11:22:34 -04:00
054766a380
include info about ready-to-use images uploaded to the singularity library
2019-10-21 14:54:30 +02:00
5200d60dd3
update singularity definition files
2019-10-21 11:29:08 +02:00
762ecf8f0e
Completed serial version with PBC, but incorrect
2019-10-19 17:03:19 -06:00
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
ea9c1002fe
Created placeholders for ComputeGrid and ComputeSNAGrid classes
2019-10-11 17:51:19 -06:00
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
