- May 06, 2018
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jrgissing authored
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- May 05, 2018
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Jacob Gissinger authored
rebase
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- May 03, 2018
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Steve Plimpton authored
Fix bond react
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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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Steve Plimpton authored
Collected small changes and bug fixes for the next patch release
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Steve Plimpton authored
Replace C-style include files with their C++ equivalents
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Steve Plimpton authored
Fixes to Colvars library (version 2018-04-29)
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Steve Plimpton authored
updates to quadratic form of SNAP potential
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Axel Kohlmeyer authored
This reverts commit f202f1bc.
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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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- May 02, 2018
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Giacomo Fiorin authored
Primarily a list of small fixes, combined with cosmetic changes and cleanups in several files. 6d0c917 2018-04-29 Fix missing deallocation of output stream object (reported by HanatoK) [Giacomo Fiorin] c92d369 2018-04-17 Do not test for atom group size [Jérôme Hénin] 431e52a 2018-04-06 Allow scripted/custom colvars to be periodic [Jérôme Hénin] 81d391f 2018-04-05 Split colvarcomp constructor into POD constructor + init() function [Giacomo Fiorin] 9b85d5f 2018-03-13 Fix issue with out-of-order atom selections; clarify format for ref positions [Giacomo Fiorin] 0e0ed37 2018-03-07 Support triclinic unit cells in VMD, clean up PBC functions [Giacomo Fiorin] eed97c9 2018-02-24 Obtain integer version number from version string [Giacomo Fiorin] c17f3cd 2018-02-23 Write trajectory labels only when needed [Giacomo Fiorin]
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- May 01, 2018
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Axel Kohlmeyer authored
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- Apr 27, 2018
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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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- Apr 26, 2018
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Axel Kohlmeyer authored
with this commit, write_data() support should be complete.
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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- Apr 25, 2018
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Jacob Gissinger authored
rebase
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- Apr 23, 2018
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Axel Kohlmeyer authored
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- Apr 21, 2018
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Steven J. Plimpton authored
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- Apr 20, 2018
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Steve Plimpton authored
Tweaks to KOKKOS package
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Steve Plimpton authored
Bugfix for fix ave/correlate/long
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jrgissing authored
remove mention of as yet unreleased feature
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- Apr 19, 2018
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Axel Kohlmeyer authored
this is done supporting the combination of type == 2 with style == 0, i.e. a local scalar, which is not available in C++ (but there one can access the compute style data member directly. for the python interface, the pointer is automatically dereferenced and returned as a c_int.
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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jrgissing authored
fixes crash e.g. when building on Ubuntu for Windows thanks to Márk Jenei (University of Cambridge) for submitting error report
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- Apr 18, 2018
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Axel Kohlmeyer authored
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- Apr 13, 2018
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Steve Plimpton authored
Write_data nofix option
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Steve Plimpton authored
add info to compute heat/flux doc page and a small update to the developer's guide
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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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Steve Plimpton authored
cmake: update latte to v1.1.1
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