- Nov 30, 2018
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Giovanni Bussi authored
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- Nov 29, 2018
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Giovanni Bussi authored
Pypi ships also the plumed.cpp file, so it is not necessary to ask users to install cython
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- Nov 28, 2018
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Giovanni Bussi authored
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Giovanni Bussi authored
I added some material needed for pypi packaging.
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- Nov 27, 2018
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Giovanni Bussi authored
I made a few more changes to setup.py in order to work with MacPorts. This allowed me to add a temporary Portfile for py-plumed that is now used in travis tests. The plan is to submit this Portfile to MacPorts after we release v2.5 Notice that one test is duplicated (python/test) in order to be available when using nosetests from python.
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- Nov 26, 2018
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Giovanni Bussi authored
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Giovanni Bussi authored
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- Nov 25, 2018
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Giovanni Bussi authored
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Giovanni authored
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Giovanni Bussi authored
Only install required files (.so). Should fix #413
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- Nov 23, 2018
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Giovanni Bussi authored
Now that exceptions are translated, it is possible to dlclose an image that is not used anymore.
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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
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Giovanni Bussi authored
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- 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
- renamed script to setup.py - Use "make pip" to copy required files in this dir for pip - Use try/except when importing numpy and cython so as to notify the user - renamed env vars to plumed_xxx so that there is no risk of clashes Plumed can now also be installed using cd python make pip pip install --user . make pip is just needed to bring version information and Plumed.h in this directory. Might be solved differently in MacPorts / Pypi.
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Giovanni Bussi authored
This allows creating plumed objects with p=plumed.Plumed(kernel="/path/to/libplumedKernel.so") Not strictly necessary, but might be useful to allow more flexibility.
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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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