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>> This possibly means that, due to these GIL issues, also "run pycv from plumed in python" is not working? I though @Iximiel was testing this at least locally, is this correct? Otherwise I think we n…
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This is a meta-issue to serve as a list of the different integrations between metatensor atomistic models and simulation engines. Any longer discussion should be split into a separate issue and linked…
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Hello~
I am attempting to use the ann_func module in plumed. I have added "--enable-modules=annfunc" during in configure. No relative warnings (or even other related information) were shown. The only…
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So I was trying to build the plugin on the container using cmake as following :
RUN cd /opt && \
git clone https://github.com/openmm/openmm-plumed.git && \
cd openmm-plumed …
gorgW updated
1 month ago
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Dear plumed developers,
I am a Supercomputing Applications Specialist at Pawsey Supercomputing Centre. I have patched gromacs/2021 with plumed2/2.7.2 and I have run a test case provided by a user. …
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After compiling plumed, openmm, and openmm-plumed locally, I would have thought that the force script utilizes plumed native parsing. However, I cannot reference the additional plumed modules through …
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I think we could consider the possibility to run regression tests on travis, maybe with a timer to make sure they run fast enough. Clearly they should be designed ad hoc, and not just using the produc…
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Hi developers,
I'm trying to use the PF keyword with PBMetaD using Lammps compiled with Plumed 2.9. And it seems to be giving some issues when dealing with multiple PFs containing degenerate groups…
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I would like to ask for a more recent version of PLUMED for Young. I would attempt myself but am very wary of messing up the blas and lapack, which would make it slow and defeat the purpose.
…
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MetaD.cpp is the longest source file we have, furthermore partially duplicated (for good reasons) in PBMetaD.cpp, I think we should find a way of building a basic class on top of bias to implement all…