- Nov 09, 2018
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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- Nov 08, 2018
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Giovanni Bussi authored
cc: @dvdesolve
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- Nov 07, 2018
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
See #407
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- Nov 05, 2018
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Giovanni Bussi authored
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Giovanni Bussi authored
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Drobot Viktor authored
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- Nov 03, 2018
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Giovanni Bussi authored
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Giovanni Bussi authored
As of PLUMED 2.4.1, an error is triggered when aligning using a pdb file with zeros in the last column. I here fix the provided pdb file. See this: https://groups.google.com/d/msgid/plumed-users/4e2f69b8-1b2d-4bd3-a2e3-ecdfeef65d77%40googlegroups.com?utm_medium=email&utm_source=footer
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- Nov 02, 2018
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Giovanni Bussi authored
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Giovanni Bussi authored
I added a plumed_cmd_nothrow function to the interface, that is used from C++. This allows better support for mixed compilers (e.g. MD code and PLUMED compiled with different compilers or linked against different std libraries). Notice that I tried in the past to achieve the same using cmd("setErrorHandler"), but this does not work correctly with some combination of compilers. In addition, it implies throwing from a extern "C" function, which is not standard and might lead to portability issues. The plumed_cmd_nothrow implementation catches any exception raised within plumed, converts it to an error code, and rethrows it within the MD code. This approach should be more robust.
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Giovanni Bussi authored
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Giovanni Bussi authored
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- Oct 31, 2018
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Giovanni Bussi authored
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Giovanni Bussi authored
Set LD_LIBRARY_PATH before running plumed when compiling python interface
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- Oct 29, 2018
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carlocamilloni authored
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- Oct 28, 2018
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carlocamilloni authored
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carlocamilloni authored
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carlocamilloni authored
and SCEXP to SCALEINT
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carlocamilloni authored
todo: - gpu should only be run by master - add documentation
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- Oct 24, 2018
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carlocamilloni authored
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carlocamilloni authored
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carlocamilloni authored
disabled arrayfire from travis (but I kept the code if at some point we can make it numerically more stable)
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Giovanni Bussi authored
this might decrease measured coverage, but will make the job faster and possibly capable to finish on travis-ci
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Giovanni Bussi authored
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Giovanni Bussi authored
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- Oct 23, 2018
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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carlocamilloni authored
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