Merge develop into main for release. #283
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Cython issues due to change in numpy 1.20.0 which may be picked up during build but not on user end.
Ignore legacy, and test files + set threshold on deltas.
Configure codecov a bit better.
Fix build requirements
Bump minimum h5py version.
Allow for NOCI trial.
Fix qmcpack read
It's convenient to just build from hdf5 and a bit more elegant to use the driver's factories rather than the boilerplate functions that exist in calc.
Co-authored-by: Fionn Malone <[email protected]>
Add default option None for walkers in AFQMC build. #252
Co-authored-by: Joonho Lee <[email protected]> Co-authored-by: Fionn Malone <[email protected]>
#261) It bypasses the need for complex rchol local energy functions for NOCI trial with complex orbitals. We use real-valued cholesky vectors in that case without half-rotation. --------- Co-authored-by: Joonho Lee <[email protected]> Co-authored-by: Fionn Malone <[email protected]>
resolve the bug in #265
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.
This function assumed the cholesky intermediate was real in an attempt to save some multiplications. This assumption is incorrect in general. This fortunately did not lead to incorrect results as the formula held for both real and complex input A, which explains why the unit tests passed. Removes this in favour of * for element wise multiplication. Also force more complex walkers in the tests to exercise the code path. Fixes #275
1. without using convert-phase (which is default False for Dice), there will be errors of writing wfn. 2. work around AttributeError: module 'ipie' has no attribute '__version__' sometimes --------- Co-authored-by: Tong Jiang <[email protected]> Co-authored-by: Fionn Malone <[email protected]> Co-authored-by: Fionn Malone <[email protected]>
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