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This move-constructor calls `Communicator::free()` without setting first `mpi_comm_` and `need_to_free_`.
Valgrind reports this:
```
==2383== Conditional jump or move depends on uninitialised val…
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Runs with three-body Jastrow and the momentum distribution estimator result in "Fatal Error. Aborting at OrbitalBase::get_ratios is not implemented by OrbitalBase".
Inputs and outputs are given in …
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[SoA_nofk_issue.zip](https://github.com/QMCPACK/qmcpack/files/1442061/SoA_nofk_issue.zip)
SoA implementation (developer version) results in "Fatal Error. Aborting at OrbitalBase::get_ratios is not …
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This is a highly visible change and likely to be propagated to the QE / pwscf converter.
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The pw2qmcpack converter version 5.1 does not seem to overwrite/update a pwscf.pwscf.h5 file if one already exists. Do you know what is the behaviour in the newer versions?
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No error with previous versions of qmcpack.
[optJ2.in.xml.txt](https://github.com/QMCPACK/qmcpack/files/1510298/optJ2.in.xml.txt)
TOKEN=4 OccupyBands /home/iad/apps/qmcpack_develop_171127/qmcpack…
ghost updated
6 years ago
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If this file is small it could be added. Otherwise we could run QE to generate this file.
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I ran a super simple calculation that did not converge. However, aiida apparently takes no notice of this, and just logs the energy without any complaints. Is whether or not the calculation finishes p…
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Is our preference to write multiple named converters that make use of a common infrastructure or to write an all encompassing converter for trial wavefunctions expanded in gaussian basis sets?
One …
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I tried to install pylada via pip on different machines (Mac and CentOS). On both of them installed python3.6.
For both cases I got:
```
[ 37%] Building CXX object crystal/CMakeFiles/cutiliti…