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01475cb3a8
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Test3
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2021-07-02 15:35:59 -06:00 |
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e102864c2d
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Test2
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2021-07-02 15:13:40 -06:00 |
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442585313c
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Test
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2021-07-02 15:11:14 -06:00 |
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cf6570d812
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Tweaked comments in grid examples
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2021-07-02 15:06:19 -06:00 |
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4295dd2dbc
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Wrong number
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2020-05-25 17:09:32 -06:00 |
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4bfb505123
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Added reviewer response doc
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2020-05-25 16:35:50 -06:00 |
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4a261f3961
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Added python example (!) and turned on switching function
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2020-05-23 10:18:16 -06:00 |
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651e9c6397
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Initialized arrays to NULL
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2020-05-19 11:01:31 -06:00 |
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2fa9e5fefb
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Completed brute force parallel implementation using MPI_Allreduce()
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2019-10-24 19:48:41 -06:00 |
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b44b1f94b7
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Merge remote-tracking branch 'upstream/master' into compute-grid
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2019-10-24 17:47:03 -06:00 |
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59e3b4c5ba
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Fixed bug in lammps.py
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2019-10-24 16:12:23 -06:00 |
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5956908cfd
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Added cols for coords
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2019-10-23 21:51:36 -06:00 |
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0fc325c98b
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Got a first pass working for ortho and tri grids
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2019-10-23 18:56:21 -06:00 |
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8374280383
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Got a first pass working for ortho and tri grids
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2019-10-23 18:46:28 -06:00 |
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634c0537a1
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Merge pull request #1738 from akohlmey/singularity-update
Update singularity definition files in tools folder
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2019-10-23 00:19:52 +02:00 |
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648799ef5e
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Add PowerTools repo for CentOS8 Singularity definition
Some packages were moved into a PowerTools repo in RHEL8/CentOS8.
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2019-10-22 11:22:34 -04:00 |
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054766a380
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include info about ready-to-use images uploaded to the singularity library
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2019-10-21 14:54:30 +02:00 |
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5200d60dd3
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update singularity definition files
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2019-10-21 11:29:08 +02:00 |
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762ecf8f0e
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Completed serial version with PBC, but incorrect
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2019-10-19 17:03:19 -06:00 |
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4e6f83ced2
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Merge pull request #1726 from akohlmey/singularity
Add Singularity definition files suitable for compiling and debugging LAMMPS
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2019-10-16 21:12:22 +02:00 |
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437c0e59f2
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Merge pull request #1724 from lammps/lepton-cxx11-handling
Upgrade Lepton library, handle its C++11 requirement
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2019-10-16 21:11:00 +02:00 |
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7d5bf968f5
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Merge pull request #1728 from evoyiatzis/patch-2
Update compute_gyration_shape.cpp
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2019-10-16 21:10:12 +02:00 |
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10031e91bd
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Update false_positives.txt
Added the name of Mattice in the list
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2019-10-16 20:25:53 +02:00 |
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38c819c281
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Update compute_gyration_shape.txt
Addition of a textbook where the computed quantities are presented in more detail
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2019-10-16 20:12:46 +02:00 |
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2c9ae7ab4b
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Add -DCOLVARS_LEPTON, track user's choice via DISABLE_CXX11_REQUIREMENT
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2019-10-16 08:35:37 -04:00 |
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d02f806735
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Merge pull request #1727 from yafshar/master
Set KIM pointer appropriately for Energy
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2019-10-16 11:52:44 +02:00 |
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b023e93ac2
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Update compute_gyration_shape.cpp
Correct for squaring the eigenvalues of the gyration tensor and simplifying the expressions for the shape parameters
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2019-10-16 10:19:06 +02:00 |
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6b0aba9db0
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Merge pull request #1725 from charlessievers/fix_gjf_bugs
Fix gjf bugs
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2019-10-16 00:36:08 +02:00 |
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681a0e12e3
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Set KIM pointer appropriately for Energy
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2019-10-15 15:38:19 -05:00 |
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bfcab685ce
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add reference outputs to example input
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2019-10-15 17:28:35 +02:00 |
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3ab4be859c
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Merge branch 'master' into fix_gjf_bugs
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2019-10-15 17:16:33 +02:00 |
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645df22eb9
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fix incorrect order of commandline flags in example
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2019-10-15 16:36:50 +02:00 |
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e4bbfc992b
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Singularity definition files for compiling LAMMPS
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2019-10-15 16:22:08 +02:00 |
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e7d1d547a1
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Merge pull request #1719 from akohlmey/pppm-tip4p-triclinic
Correct pppm/tip4p styles for triclinic boxes
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2019-10-15 10:10:39 +02:00 |
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37456733bf
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prefer local mpi.h file by using '#include "mpi.h"' instead of '#include <mpi.h>'
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2019-10-15 09:28:34 +02:00 |
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d53b882a5a
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Fixed vfull tally bug in KOKKOS
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2019-10-14 19:28:20 -07:00 |
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623e8078e3
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Fixed vfull tally bug
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2019-10-14 19:11:50 -07:00 |
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a517cffd8f
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Corrected differing syntax in fix_langevin.cpp
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2019-10-14 14:41:03 -07:00 |
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9c5c33e869
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Updated gjf examples
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2019-10-14 14:39:45 -07:00 |
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b6af3c7ad0
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Conventional make tweaks to handle Lepton C++11 requirement
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2019-10-14 16:05:45 -04:00 |
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b6a6638f49
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Add CMake recipe for USER-COLVARS, test C++11 before including Lepton
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2019-10-14 16:05:45 -04:00 |
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e04a18fc4f
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Upgrade Lepton library to version 2019-06-02
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2019-10-14 16:05:45 -04:00 |
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28c9255f99
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don't include USER-PLUMED in "most" preset
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2019-10-14 08:02:59 -04:00 |
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25b114eeb4
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avoid compilation failure without installed packages
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2019-10-14 07:56:37 -04:00 |
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be01cfffa3
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fix typo and port find_M() code to USER-OMP version
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2019-10-14 07:53:24 -04:00 |
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94b80f9ac6
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correct pppm/tip4p to give correct forces with tip4p with triclinic cells
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2019-10-13 17:47:09 -04:00 |
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ea9c1002fe
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Created placeholders for ComputeGrid and ComputeSNAGrid classes
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2019-10-11 17:51:19 -06:00 |
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8f431b0fb8
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Merge pull request #1716 from akohlmey/topology-interaction-check
Add topology interaction check to Force::init()
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2019-10-11 20:47:14 +02:00 |
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cd0e408d90
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Merge pull request #1714 from athomps/clebsch-gordan-check
Added invisible helper function to check values of Clebsch-Gordan coeffs
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2019-10-11 20:45:50 +02:00 |
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346b3c53ee
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Added comm->me check
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2019-10-11 11:07:02 -06:00 |
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