- Jul 09, 2019
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Giovanni Bussi authored
makes signatures available in notebooks
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- Jul 07, 2019
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Giovanni Bussi authored
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- May 27, 2019
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Giovanni Bussi authored
- Allow Plumed objects to be explicitly finalized (can be used to make sure files are closed correctly) - Allow Plumed objects to be used in context managers
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- Apr 05, 2019
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Giovanni Bussi authored
`except:` might catch the wrong exception by mistake
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- Feb 26, 2019
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Giovanni Bussi authored
In addition to numpy arrays, I make it possible to pass plain python arrays.
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Giovanni Bussi authored
I think the inclusion of numpy headers was related to non used variables forgotten from an intermediate implementation. I just removed them. In this manner it is not necessary that numpy is already installed when plumed extension is compiled. Numpy would be anyway required to run our test.
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- Nov 20, 2018
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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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- 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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- Oct 01, 2017
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Gareth Tribello authored
This should ensure that plumed_finalize is called when the python/cython class is destroyed Addresses #295
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- Sep 16, 2017
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Gareth Tribello authored
* Added first working python interface * Tidied up python interface * Further simplification of python * Added example which should be deleted later * Added functions for getting values from plumed to python * Added regression test for python interface * Added mechanism to return exceptions from plumed to python * First commit of experimental stuff to catch exceptions in python correctly * Got rid of unecessarily duplicated method in PlumedMain * Fixed crazy MAC input encoding * Oops, had also broken the script.. * Removed debug messages. Works on Ubuntu Linux Linus rules. Apple sucks. * Fixed PlumedMain passing of data from plumed to outside code * Hard coded real precision for python interface - this should have been with the last commit * Added first go at working makefile for python interface * Added options to configure to build python interface from makefile * Small changes to where loading of python interface is done * Removed unecessary wrapper c++ function from python interface * Made python install work in a way that is consistent with the rest of plumed * Added pythonpath to travis.yml * Added installation of Cython to travis.yml * Added ifdef block to stop cppcheck throwing an error * Using uniqu_ptr for DataFetching object in PlumedMain * Added install command for numpy to travis * Added string to tell me whether plumed+python is being built * Small change in travis.yml file to see if I can get python compile working * Compilers for cython are now specified from Makefile.conf * Now printing stuff on environment to try to work out why linking doesn't work * A new attempt to fix the travis-ci issues * Got rid of troubling TRAVIS_PYTHON_FLAG * Small change to see if we can get this to work on travis * Now setting LDSHARED from LDSO in makefile * Added something to print everything in the python path when we run the python test * Fixed python path in travis.yml * Removed stuff for debugging configuration on travis * Customized conda install (for python) in travis.yml so that osx version is installed for osx and linux version is installed for linux * Set TMPDIR in .travis.yml to hopefully get osx to compile PLUMED + Python * Made it so that python interface is rebuilt when user does make install so that correct paths are used * Made it so that python interface is rebuilt in staging area during install procedure * Corrected regtest script so that python tests are dealt with the same as everything else
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