QMCPACK / qmcpack

Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance portable GPU support

http://www.qmcpack.org

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Residual Python 2 in QMCPACK #2188

Open prckent opened 4 years ago

prckent commented 4 years ago

Although NEXUS was updated and the QMCPACK cmake and test configuration appears to work, there is residual python2 that needs to be checked for and updated.

Use of print as a statement needs to be updated to function() usage. e.g. The skinetic_check.py fails due to this ( ctest -R skinetic -VV ).

There must be more updates beside print usage and #2187 - each script needs to be invoked and checked.

Scripts in the following folders need transition.

[x] tests/scripts (@markdewing partially in #2196)
[x] tests/converter
[x] tests/estimator (@markdewing #2201)
[x] tests/performance
[x] tests/coverage
[x] labs/lab2_qmc_basics
[x] labs/lab4_condensed_matter
[ ] labs/lab5_excited_states

ye-luo commented 4 years ago

Ubuntu 19.10 is totally python2 free but I don't have access to it. On my local machine, I create a fake bash script named python and put it first on my PATH to detect python2 invocation.

markdewing commented 4 years ago

Running with a python 3 on the path first should be sufficient to catch problems.

markdewing commented 4 years ago

Unless someone is already working on them, I can work on scripts/check_deriv.py and scripts/check_grad_lap.py which are used with the 'bccH_2x2x2_ae' test.

prckent commented 4 years ago

EDIT: Results from the night of 7th January should be representative. There was a use-before-set of MKLROOT causing incorrect libraries to be picked up.

Note that much of the current breakage on https://cdash.qmcpack.org from oxygen is NOT due to python 3 but due to configuration issues from the updated software stack (compilers, libraries, cmake etc.) built via spack as part of the python 3 updates. e.g. There is a problem with HDF5 in the nightlies.

prckent commented 4 years ago

Can we update the checklist at the top? What is not run/updated/checked yet?

Other than PySCF checks it looks like everything is running on oxygen with Python3 now. Can everything be checked off?

ye-luo commented 4 years ago

@markdewing is the coverage also OK?

jtkrogel commented 4 years ago

Added labs to the checklist.

markdewing commented 4 years ago

Coverage was updated in #2157 Converters were updated in #2139

ye-luo commented 4 years ago

@jtkrogel completed by #2270 ?

jtkrogel commented 4 years ago

2270 covers the set of labs we have given in workshops (1-4). The excited states lab still needs review, and there may be some issues separate from Python 2/3 considerations.