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### Virtual library cleaning: Removing Boc-, Fmoc-, and tbutyl ester- protecting groups from molecule libraries.
The Python script [deprotect.py](https://github.com/user-attachments/files/1750667…
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I've compiled the recent music version and tried to import it with Ipython, the first error Ive got is that when it enteres the **init**.py of the music package in the build path, it cannot find pymus…
uahic updated
8 years ago
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Hi. I want to install WarpX on Texas Longhorn HPC. However, it uses IBM supported nodes rather. The specific details for the HPC are here:
https://portal.tacc.utexas.edu/user-guides/longhorn
It migh…
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i completely followed the installation, Step1-3, then pip install xuanpolicy[torch], but when i import xuanpolicy, it came to "from mpi4py import MPI " and error "ImportError: DLL load failed: 找不到指定…
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Thread-MPI domain decomposition is working, but we should allow MPI domain decomposition with plugins. This requires some more fiddling with the MPI initialization in and out of GROMACS and sharing of…
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Hi,
Mpi is best message pass tools in c++ python mpi4py for ml distribute compute, do we hace schedule plan to compile it from openmpi https://github.com/open-mpi
thanks
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Hello,
I report an issue similar to https://github.com/open-mpi/ompi/issues/6773, except that in my case this issue occurs only when I run a python script with mpirun within a pytest, so I thought t…
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**Related**
https://github.com/conda-forge/heat-feedstock/pull/15
**Feature functionality**
Verify that everything runs as expected with openmpi 5. So far, we're testing everything on 4.1.x
…
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Hello, I'm trying to write some pytests that would run some external python script using a mpirun based command through os.system(). For some reason, the command seems to be executed only when the tes…
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Hello, everyone!
I am a newer on pySDC. I notice that pySDC works with [FEniCS](https://fenicsproject.org/), [mpi4py-fft](https://mpi4py-fft.readthedocs.io/en/latest/) and [PETSc](http://www.mcs.anl…