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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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### Description
Using a LEAPS-based mass calculation and trying to overload / set the PASSENGER_MASS, BAGGAGE_MASS, or PASSENGER_PAYLOAD_MASS, none of these will affect Aircraft.CrewPayload.TOTAL_PAY…
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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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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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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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Recently (#56), I added a workflow to test the building system on Ubuntu. It will be good to have at least one configuration to Windows, and another to MacOS.
Here was my first attempt, that do not…
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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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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, I'm not sure if this is supported anymore, but I'm a PHD student working with continuous-time quantum walks and I was very interested in experimenting with your simulator.
I was able to inst…