- Nov 20, 2018
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Giovanni Bussi authored
It does not link to library anymore, but just includes Plumed.h file. It thus could be compiled with different compilers and flags wrt plumed. Notice that as of PLUMED 2.5 Plumed.h also contains the full implementation of the dynamic loader, so it is sufficient to define the proper cpp flags in order to recompile the loader and avoiding the need to link plumedWrapper.a. This basically allows the python wrapper to be selfcontained and installable before having installed plumed.
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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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- 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 12, 2018
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Giovanni Bussi authored
I think python should use the C++ interface rather than the C one. The reason is that the C++ interface included in PLUMED 2.5 rethrows exceptions and thus can be used to load a shared library compiled with a different compiler or linked against a different standard library. In perspective, this will allow compiling PLUMED with a different compiler/library than that used to compile python itself.
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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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