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ValueError in conversion
Hi, I am seeing a ValueError in a molecule with ecp.
QP2QMCACK.h5 is still generated but I don't know if I should be worried above this message.
My files are attached. Thank you.
Traceback (most recent call last):
File "/home/gani/codes/qp2/src/qmcpack/qp_convert_qmcpack_to_ezfio.py", line 604, in <module>
groupMultiDet.create_dataset("Coeff",(len(psi_coef_small),),dtype="f8",data=psi_coef)
File "/home/gani/anaconda3/envs/nexus2/lib/python2.7/site-packages/h5py/_hl/group.py", line 136, in create_dataset
dsid = dataset.make_new_dset(self, shape, dtype, data, **kwds)
File "/home/gani/anaconda3/envs/nexus2/lib/python2.7/site-packages/h5py/_hl/dataset.py", line 95, in make_new_dset
raise ValueError("Shape tuple is incompatible with data")
ValueError: Shape tuple is incompatible with data
Change name of directory
This was a mistake to name this directory QMCPACK_ff.
@TApplencourt Can you please change it to "qmcpack". It is creating a large number of bugs.
Thanks
Missing installation instructions
Hi!
Could you please provide an instructions on how to get the 'save_for_qmcpack' plugin compiled and installed? Could you please specify what version/branch of QP2 is supported?
Thank you in advance!
With best regards,
Victor
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