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Psi4 1.2 Release Candidate and Release Dates #960

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dgasmith opened this Issue Apr 13, 2018 · 6 comments

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dgasmith commented Apr 13, 2018

A snapshot that will be used as the first 1.2 release candidate will happen on May 1st. On May 1st the master branch will undergo a new feature freeze and will only accept bug fixes. The target release date of Psi4 1.2 is May 18th if no major bugs are found in the intervening period.

  • The Psi4 Dev Team

@dgasmith dgasmith added this to the Psi4 1.2 milestone Apr 13, 2018

@dgasmith dgasmith added the Alert! label Apr 13, 2018

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dgasmith commented Apr 27, 2018

Reminder: Feature freeze is in 4 days (May 1st)! At this point this means that currently open PR's are the only ones that can likely get in. If you have a new feature wanting to get into the Psi4 1.2 release, please contact us today.

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loriab commented Apr 29, 2018

Known Bugs for RC1

  • Functionals wrong, description. Only seen for one computer, so just watch and report.
  • FCIDUMP for UHF refs failing, description. Shows up in test case, currently suppressed.
  • New MemJK gives wrong answers when auxiliary basis is Cartesian, for description, search "cart" here
  • ERD and SIMINT show all sorts of broken-like behavior upon interface. Only compilation I've gotten to work is a pure-GNU one, none with Intel. So some Intel vectorization operation is the suspect (though why is it still failing with debug ...).
    • EDIT: simint problem is with Intel 2018 compilers
    • 13 Jun EDIT: reasonable simint + Intel workaround is to compile simint with Intel 2017 compilers and feed that to a Psi4 compiled with Intel 2018. This is what's happening for the conda packages
    • 13 Jun EDIT: ERD interface is broken and probably has been throughout v1.1. Possibly will be deprecated unless there's an uproar.
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dgasmith commented May 9, 2018

MEM_JK and DISK_JK need docs. Mentioned here.

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loriab commented May 24, 2018

1.2rc2 was tagged last week. Please try it out and report problems here on GitHub. Linux installers and packages available from http://vergil.chemistry.gatech.edu/nu-psicode/install-v1.2rc2.html .

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loriab commented Jun 13, 2018

Notes on updating your conda distribution of Psi4

There's been a lot of changes to conda defaults channel and the Psi4 conda build since v1.1 c. May 2017. They've all been to the good, but they're drastic enough that a conda update psi4 is not the right way to go.

Changes/Timeline

  • July 2017 — Psi4 stops statically linking MKL into the binary and starts dynamically linking mkl_rt from conda
  • Dec 2017 — Psi4 updates pybind11 from 2.0 to 2.2
  • winter/spring 2017/2018 — On Linux, conda defaults channel switches from GCC 4.8.5 to 7.2.0. This means Psi4 doesn't have to ship a potentially interfering 5.2.0 alongside just for C++11 support. On Mac, conda defaults channel switches to a non-AppleClang Clang compiler that supports OpenMP. We can thread again! Also, conda defaults switches their NumPy to link to mkl_rt (from a different combination of MKL libs) (so any previous advice to grab NumPy from -c intel can be ignored).
  • April/May/June 2018 — Psi4 follows defaults channel and incorporates all these improvements. We are currently compatible with defaults to the best of my knowledge (that is, no reason installing psi4 into your up-to-date base environment should cause symbol errors for psi4 or the base). conda-forge channel is still working on their update, so I wouldn't mix psi4 with serious (i.e., compiled) packages from there.

Updating

  • If you're working from Psi4 v1.1 (psi4conda) or any conda Psi4 from 2017, do not update. Another clue is if there's a gcc5 in your conda list. Another clue is a __svml error.
  • Instead, create a new environment for a new Psi4. You may need to conda update conda beforehand.
  • Then conda create -n {p4env} python={3.6} psi4 psi4-rt -c psi4/label/dev You get to choose the {...} bits.
  • There's at least one report that a fresh Anaconda doesn't work with psi while a fresh Miniconda does. This doesn't sound right to me, but it's worth noting and getting further reports.
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dgasmith commented Jul 12, 2018

Psi4 v1.2 has been released, closing this.

@dgasmith dgasmith closed this Jul 12, 2018

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