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When I tried this command,
`conda install -c conda-forge mpi4py gym ase lmfit scikit-learn pandas numba pybind11 pytest flake8 -y` in the wiki instruction for Perlmutter, it freezes and I could not …
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Enable dynamic core's number every running.
Read following material(s):
- http://mpi4py.scipy.org/docs/
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It would be nice if the optimizer instances provided `__getstate__` and `__setstate__` methods so that they could be pickled and passed to deepcopy. In particular, the pickle protocol is used by thing…
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When running `conda install mpi4py=3.0.3` I am getting this error:
```
Collecting package metadata: done
Solving environment: failed
PackagesNotFoundError: The following packages are not av…
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Hi,
I just installed your package. I wanted to have it installed centrally so colleagues could also use the tool. But I have encountered different issues:
1. `sklearn` & `psutil` have been fou…
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Hi everyone,
I'm trying to freeze my environment and scripts into an application using PyInstaller. I have several packages and a very long script, but I've isolated the problem down to a minimal e…
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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 have several complaints about the interaction with `mpi4py`. It could be worth splitting into separate issues.
1. `quimb-mpi-python` and `mpi_launcher.py` do not really belong to this package. As…
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**`smoke_test_injection_3d`** fails the health check before the first step:
```
Pressure range violation (p_min=2552.188953324666, p_max=274274.3979008766)
Fluid solution failed health check.
Er…
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Trying to compile on Windows 10 without WSL.
Development environment:
* Microsoft MPI runtime and SDK https://www.microsoft.com/en-us/download/details.aspx?id=105289
* Provides mpiexec and li…