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New port: science/simint: Obara-Saika (OS) method of calculating electron repulsion integrals
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Authored by yuri on Nov 14 2017, 8:55 AM.
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Details

Reviewers
tcberner
adamw
Summary

Port to support psi4 quantum chemistry package.

Diff Detail

Repository
rP FreeBSD ports repository
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Build Status
Buildable 14044
Build 14232: arc lint + arc unit

Event Timeline

science/simint/Makefile
24

SSE is present in bsd.options.desc.mk

SSE_DESC?=              Use SSE optimized routines
29

why not use '\' to break lines?

Unless you're adding comments to the items, I don't see much points in defining them separately.

yuri marked an inline comment as done.Nov 14 2017, 6:12 PM
yuri added inline comments.
science/simint/Makefile
24

In the case of this port, SSE means SSE3, not just any SSE. There are many levels of SSE that various processor families implement.

The generic version of the message would be confusing in this case.

yuri marked an inline comment as done.

.

yuri marked 2 inline comments as done.Nov 14 2017, 6:20 PM
science/simint/Makefile
24

Then maybe make the option SSE3, so that it says what it means.

Renamed SSE option to SSE3.

tobik added inline comments.
science/simint/Makefile
28

Why change the framework and not just use something like

.for opt in ${OPTIONS_SINGLE_VECTOR}
${opt}_VARS=    SIMINT_VECTOR=${opt}
.endfor

CMAKE_ARGS=    -DSIMINT_VECTOR:STRING=${SIMINT_VECTOR:S/3//:tl} \
yuri marked an inline comment as done.Jan 9 2018, 6:51 AM
yuri added inline comments.
science/simint/Makefile
28

Why change the framework and not just use something like

This is possible. However, OPTIONS_${okind}_${opt}_SELECTED is a very logical and consistently defined feature in itself. It can easily be useful in other contexts to simplify such 3-liners into 1-liners. The implementation in the framework looks quite elegant to me, and is only 9 lines.

yuri marked 2 inline comments as done.Jan 9 2018, 7:02 AM
science/simint/Makefile
28

I don't know about that.

What I do know is that this review has been open for almost two months now. You probably could commit it now or very soon, if this didn't require the change in D13078 and portmgr@ approval :)

yuri marked 2 inline comments as done.Jan 9 2018, 7:04 AM
yuri added inline comments.
science/simint/Makefile
28

Many reviews have been open for a long time.
There is nothing that says that this is the reason.

yuri marked 2 inline comments as done.Jan 9 2018, 7:04 AM