- Nov 22, 2018
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Giovanni Bussi authored
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Giovanni Bussi authored
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- Nov 20, 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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- Nov 19, 2018
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Giovanni Bussi authored
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- Nov 18, 2018
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Giovanni Bussi authored
Now we have explicit only used with C++11 and where it should be used.
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Giovanni Bussi authored
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- Nov 17, 2018
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Giovanni Bussi authored
Now every exception thrown within PLUMED is remapped in the wrapper. In particular: - All standard C++ exceptions are remapped to equivalent ones. - PLUMED exceptions and lepton exceptions are remapped to ad hoc classes. - Any other exception derived from std::exception is mapped to std::exception. - Any other exception is rethrown after printing a warning.
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- Nov 14, 2018
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carlocamilloni authored
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carlocamilloni authored
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carlocamilloni authored
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- Nov 13, 2018
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Giovanni Bussi authored
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Giovanni Bussi authored
I changed Plumed::invalid() to Plumed::makeInvalid() and added a new function Plumed::makeValid(). These names are more inline with stdlib names (e.g. make_shared), though with our conventions for capitalization. Hopefully there's no code yet using this (beta) interface. In addition, I made it possible to use a macro to change the behavior of the default constructor to makeInvalid(). This might be useful in python wrappers to avoid opening the library twice (python objects always use the "nullary" - default - constructor first).
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- Nov 10, 2018
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carlocamilloni authored
now covered by the regtest better
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- Nov 09, 2018
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
It should prepend the libplumed.so library with prefix -Wl, so as not to disturb NAMD makefile. (suggested by @jcphill)
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Giovanni Bussi authored
Should have been removed with 1221e3e1
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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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