Prepare for v1.0.0-alpha3

[stigrj]

Contains only cherry-picks from master

[codecov[bot]]

Codecov Report

Merging #321 into release/1.0 will increase coverage by 15.61%. The diff coverage is 30.45%.

@@               Coverage Diff                @@
##           release/1.0     #321       +/-   ##
================================================
+ Coverage        38.57%   54.18%   +15.61%     
================================================
  Files              168      105       -63     
  Lines            11760     8415     -3345     
================================================
+ Hits              4536     4560       +24     
+ Misses            7224     3855     -3369     

Impacted Files	Coverage Δ
src/parallel.h	50.00% <ø> (ø)
src/qmfunctions/QMFunction.h	100.00% <ø> (ø)
src/qmoperators/two_electron/ExchangePotentialD1.h	100.00% <ø> (ø)
...c/qmoperators/two_electron/ExchangePotentialD2.cpp	0.00% <0.00%> (ø)
src/qmoperators/two_electron/ExchangePotentialD2.h	0.00% <ø> (ø)
src/utils/RRMaximizer.cpp	0.00% <0.00%> (ø)
tests/qmoperators/exchange_hessian.cpp	1.19% <0.00%> (ø)
tests/qmoperators/momentum_operator.cpp	100.00% <ø> (ø)
src/qmfunctions/QMFunction.cpp	75.77% <2.94%> (-19.50%)	:arrow_down:
src/parallel.cpp	48.43% <25.00%> (-4.90%)	:arrow_down:
... and 79 more

---

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[robertodr]

There will be a new version of XCFun (including functionals from the SCAN metaGGA family) by the end of the week.

[robertodr]

XCFun v2.1.0 is out: https://github.com/dftlibs/xcfun/releases/tag/v2.1.0

[stigrj]

How do I update cmake on Circle?

[robertodr]

Should be enough to edit this https://github.com/MRChemSoft/metamr/blob/master/circleci_ubuntu-18.04/run_commands, wait for DockerHub to build the image (https://hub.docker.com/r/mrchemsoft/circleci_ubuntu-18.04/tags), note down its sha, and change it after the semicolon on this line: https://github.com/MRChemSoft/mrchem/blob/master/.circleci/config.yml#L6 Hopefully the DockerHub connection still works!

[robertodr]

DockerHub is not building :facepalm:

[robertodr]

I've hooked up the build of the Docker image to quay.io: https://quay.io/repository/metamr/circleci_ubuntu-18.04?tab=info which is also faster than DockerHub... Should have a new image soon.

[stigrj]

Great! I will go through the documentation and verify that everything makes sense, then we should have a v1.0.0 by monday :partying_face:

[robertodr]

:+1: The command to install OpenMP-parallel MRChem in a conda environment named myenv will be:

conda create -n myenv mrchem -c conda-forge

[stigrj]

Should I add the conda instruction to the manual?

[robertodr]

Yes and possibly to the README too, so it's the first thing potential users see. Is there something similar for the Docker image too? That should also be rebuilt once the release is out.

On Tue, Sep 22, 2020 at 10:30 AM Stig Rune Jensen notifications@github.com wrote:

Should I add the conda instruction to the manual?

— You are receiving this because you commented. Reply to this email directly, view it on GitHub https://github.com/MRChemSoft/mrchem/pull/321#issuecomment-696582773, or unsubscribe https://github.com/notifications/unsubscribe-auth/AA4JOEJ3B4ERG7GRDOUMUV3SHBOD7ANCNFSM4ROKSZ2Q .

-- Roberto Di Remigio

[stigrj]

Right, should perhaps also move the versioning scheme from README into the docs somewhere