Update actions checkout and setup-python (fixes warning). #277
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fdmalone
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I found several problems:
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linusjoonho
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Dec 10, 2024
1. fix msd-afqmc green's function with gpu
change `walker_batch.Ga.fill(0.0 + 0.0j)` to `walker_batch.Ga =
xp.zeros_like(walker_batch.Ga)`
since cupy does not have cupy.ndarray.fill
2. fix initial walker of msd trial
from
```
elif isinstance(trial, ParticleHole):
initial_walker = numpy.hstack([trial.psi0a, trial.psi0b])
```
to
```
elif isinstance(trial, ParticleHole):
initial_walker = numpy.hstack([trial.psi0a, trial.psi0b])
random_walker = numpy.random.random(initial_walker.shape)
initial_walker = initial_walker + random_walker
initial_walker, _ = numpy.linalg.qr(initial_walker)
```
Otherwise cause issues.
3. fix the integration. In #277, the msd example was disabled. Now fixed
with the second point mentioned above.
4. Modify the example for running msd-afqmc with MPI / GPU
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The mpi tests failing was a red herring. The examples were failing because of #278, this sent a signal to the other tests to fail but I'm guessing the error was only received on the root process so the MPI jobs would hang. I've set a timeout for these for the moment but there may be a more sensible thing to do.