- Mar 07, 2018
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Steve Plimpton authored
allow for mpi4py version 2 or 3 in Python wrapper
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Steve Plimpton authored
More small fixes for stable release
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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Steven J. Plimpton authored
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Axel Kohlmeyer authored
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- Mar 06, 2018
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Steve Plimpton authored
add restartinfo=0 to manbody file it was missing from
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Steven J. Plimpton authored
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Steve Plimpton authored
Fixes for stable release
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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- Mar 05, 2018
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Axel Kohlmeyer authored
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- Mar 02, 2018
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Steve Plimpton authored
Cluster/fragment/aggregate bugfixes
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Steve Plimpton authored
Added error if gcmc is used with molecules on more than one processor
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Steve Plimpton authored
Add make package-installed command
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Steve Plimpton authored
Workaround issue in pair_snap_kokkos
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Steve Plimpton authored
Collected fixes and updates to Colvars library
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Steve Plimpton authored
Collected small cleanups, fixes, and enhancements
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Anders Hafreager authored
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Axel Kohlmeyer authored
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- Mar 01, 2018
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Stan Moore authored
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- Feb 28, 2018
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Axel Kohlmeyer authored
thanks to @ExHP for pointing out this issue
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- Feb 25, 2018
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Axel Kohlmeyer authored
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- Feb 24, 2018
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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
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- Feb 23, 2018
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Axel Kohlmeyer authored
suggested by felipe perez in https://sourceforge.net/p/lammps/mailman/message/36236631/
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Stan Moore authored
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Giacomo Fiorin authored
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]
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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- Feb 22, 2018
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Stan Moore authored
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Steve Plimpton authored
Make default argument for virtual method Neighbor::build() explicit
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Steve Plimpton authored
Make default argument for pure method Integrate::setup() explicit
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Steven J. Plimpton authored
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
argument for Integrate::setup() made explicit
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