dftbplus: Update and add upstream maintainer #33243

HaoZeke · 2022-10-12T12:55:50Z

As noted. Part of the CECAM ESL initiative of upstreaming recipes for foundational packages.

spackbot-app · 2022-10-12T12:56:00Z

@aradi can you review this PR?

This PR modifies the following package(s), for which you are listed as a maintainer:

dftbplus

HaoZeke · 2022-10-12T15:07:08Z

FWIW the CI failures seem to be unrelated (pod not found)

tldahlgren

Confirmed all sha256.

var/spack/repos/builtin/packages/dftbplus/package.py

tldahlgren · 2022-10-12T22:00:20Z

@aradi Are you willing to be a maintainer on this package?

tldahlgren · 2022-10-12T22:06:58Z

I can build the newer version successfully but the switch to CMakePackage does not work for version 19.1:

...
==> Installing dftbplus-19.1-epzt6sm3zg3ne3kg3w33d4b6ac42e5gl
==> No binary for dftbplus-19.1-epzt6sm3zg3ne3kg3w33d4b6ac42e5gl found: installing from source
==> Fetching https://mirror.spack.io/_source-cache/archive/4d/4d07f5c6102f06999d8cfdb1d17f5b59f9f2b804697f14b3bc562e3ea094b8a8.tar.gz
==> No patches needed for dftbplus
==> dftbplus: Executing phase: 'cmake'
==> Error: ProcessError: Command exited with status 1:
    '/usr/WS1/dahlgren/spack/opt/spack/linux-rhel7-broadwell/gcc-8.3.1/cmake-3.23.2-ogokiotf7a2l42brsywrxk4hagfryv3d/bin/cmake' '-G' 'Ninja' '-DCMAKE_INSTALL_PREFIX:STRING=/usr/WS1/dahlgren/spack/opt/spack/linux-rhel7-broadwell/gcc-8.3.1/dftbplus-19.1-epzt6sm3zg3ne3kg3w33d4b6ac42e5gl' '-DCMAKE_BUILD_TYPE:STRING=Release' '-DBUILD_TESTING:BOOL=OFF' '-DCMAKE_INTERPROCEDURAL_OPTIMIZATION:BOOL=OFF' '-DCMAKE_INSTALL_RPATH_USE_LINK_PATH:BOOL=ON' '-DCMAKE_INSTALL_RPATH:STRING=/usr/WS1/dahlgren/spack/opt/spack/linux-rhel7-broadwell/gcc-8.3.1/dftbplus-19.1-epzt6sm3zg3ne3kg3w33d4b6ac42e5gl/lib;/usr/WS1/dahlgren/spack/opt/spack/linux-rhel7-broadwell/gcc-8.3.1/dftbplus-19.1-epzt6sm3zg3ne3kg3w33d4b6ac42e5gl/lib64;/usr/WS1/dahlgren/spack/opt/spack/linux-rhel7-broadwell/gcc-8.3.1/openblas-0.3.19-z24tobvjxwysziul3oc3kujz6tcgib45/lib' '-DCMAKE_PREFIX_PATH:STRING=/usr/WS1/dahlgren/spack/opt/spack/linux-rhel7-broadwell/gcc-8.3.1/openblas-0.3.19-z24tobvjxwysziul3oc3kujz6tcgib45;/usr/WS1/dahlgren/spack/opt/spack/linux-rhel7-broadwell/gcc-8.3.1/ninja-1.10.2-znkui4c4n7dl7ml5h5n2w3734qyjy4xh;/usr/WS1/dahlgren/spack/opt/spack/linux-rhel7-broadwell/gcc-8.3.1/cmake-3.23.2-ogokiotf7a2l42brsywrxk4hagfryv3d' '-DWITH_API:BOOL=ON' '-DWITH_ARPACK:BOOL=OFF' '-DWITH_CHIMES:BOOL=OFF' '-DWITH_ELSI:BOOL=OFF' '-DWITH_GPU:BOOL=OFF' '-DWITH_MBD:BOOL=OFF' '-DWITH_MPI:BOOL=OFF' '-DWITH_PLUMED:BOOL=OFF' '-DWITH_POISSON:BOOL=OFF' '-DWITH_PYTHON:BOOL=OFF' '-DWITH_SDFTD3:BOOL=OFF' '-DWITH_SOCKETS:BOOL=OFF' '-DWITH_TBLITE:BOOL=OFF' '-DWITH_TRANSPORT:BOOL=OFF' '-DWITH_UNIT_TESTS=OFF' '/var/tmp/dahlgren/spack-stage/spack-stage-dftbplus-19.1-epzt6sm3zg3ne3kg3w33d4b6ac42e5gl/spack-src'

1 error found in build log:
     3    CMake Warning:
     4      Ignoring extra path from command line:
     5    
     6       "/var/tmp/dahlgren/spack-stage/spack-stage-dftbplus-19.1-epzt6sm3z
          g3ne3kg3w33d4b6ac42e5gl/spack-src"
     7    
     8    
  >> 9    CMake Error: The source directory "/var/tmp/dahlgren/spack-stage/spac
          k-stage-dftbplus-19.1-epzt6sm3zg3ne3kg3w33d4b6ac42e5gl/spack-src" doe
          s not appear to contain CMakeLists.txt.
     10   Specify --help for usage, or press the help button on the CMake GUI
...

HaoZeke · 2022-10-12T22:14:26Z

I can build the newer version successfully but the switch to CMakePackage does not work for version 19.1:

Block (23 lines)

...
==> Installing dftbplus-19.1-epzt6sm3zg3ne3kg3w33d4b6ac42e5gl
==> No binary for dftbplus-19.1-epzt6sm3zg3ne3kg3w33d4b6ac42e5gl found: installing from source
==> Fetching https://mirror.spack.io/_source-cache/archive/4d/4d07f5c6102f06999d8cfdb1d17f5b59f9f2b804697f14b3bc562e3ea094b8a8.tar.gz
==> No patches needed for dftbplus
==> dftbplus: Executing phase: 'cmake'
==> Error: ProcessError: Command exited with status 1:
    '/usr/WS1/dahlgren/spack/opt/spack/linux-rhel7-broadwell/gcc-8.3.1/cmake-3.23.2-ogokiotf7a2l42brsywrxk4hagfryv3d/bin/cmake' '-G' 'Ninja' '-DCMAKE_INSTALL_PREFIX:STRING=/usr/WS1/dahlgren/spack/opt/spack/linux-rhel7-broadwell/gcc-8.3.1/dftbplus-19.1-epzt6sm3zg3ne3kg3w33d4b6ac42e5gl' '-DCMAKE_BUILD_TYPE:STRING=Release' '-DBUILD_TESTING:BOOL=OFF' '-DCMAKE_INTERPROCEDURAL_OPTIMIZATION:BOOL=OFF' '-DCMAKE_INSTALL_RPATH_USE_LINK_PATH:BOOL=ON' '-DCMAKE_INSTALL_RPATH:STRING=/usr/WS1/dahlgren/spack/opt/spack/linux-rhel7-broadwell/gcc-8.3.1/dftbplus-19.1-epzt6sm3zg3ne3kg3w33d4b6ac42e5gl/lib;/usr/WS1/dahlgren/spack/opt/spack/linux-rhel7-broadwell/gcc-8.3.1/dftbplus-19.1-epzt6sm3zg3ne3kg3w33d4b6ac42e5gl/lib64;/usr/WS1/dahlgren/spack/opt/spack/linux-rhel7-broadwell/gcc-8.3.1/openblas-0.3.19-z24tobvjxwysziul3oc3kujz6tcgib45/lib' '-DCMAKE_PREFIX_PATH:STRING=/usr/WS1/dahlgren/spack/opt/spack/linux-rhel7-broadwell/gcc-8.3.1/openblas-0.3.19-z24tobvjxwysziul3oc3kujz6tcgib45;/usr/WS1/dahlgren/spack/opt/spack/linux-rhel7-broadwell/gcc-8.3.1/ninja-1.10.2-znkui4c4n7dl7ml5h5n2w3734qyjy4xh;/usr/WS1/dahlgren/spack/opt/spack/linux-rhel7-broadwell/gcc-8.3.1/cmake-3.23.2-ogokiotf7a2l42brsywrxk4hagfryv3d' '-DWITH_API:BOOL=ON' '-DWITH_ARPACK:BOOL=OFF' '-DWITH_CHIMES:BOOL=OFF' '-DWITH_ELSI:BOOL=OFF' '-DWITH_GPU:BOOL=OFF' '-DWITH_MBD:BOOL=OFF' '-DWITH_MPI:BOOL=OFF' '-DWITH_PLUMED:BOOL=OFF' '-DWITH_POISSON:BOOL=OFF' '-DWITH_PYTHON:BOOL=OFF' '-DWITH_SDFTD3:BOOL=OFF' '-DWITH_SOCKETS:BOOL=OFF' '-DWITH_TBLITE:BOOL=OFF' '-DWITH_TRANSPORT:BOOL=OFF' '-DWITH_UNIT_TESTS=OFF' '/var/tmp/dahlgren/spack-stage/spack-stage-dftbplus-19.1-epzt6sm3zg3ne3kg3w33d4b6ac42e5gl/spack-src'

1 error found in build log:
     3    CMake Warning:
     4      Ignoring extra path from command line:
     5    
     6       "/var/tmp/dahlgren/spack-stage/spack-stage-dftbplus-19.1-epzt6sm3z
          g3ne3kg3w33d4b6ac42e5gl/spack-src"
     7    
     8    
  >> 9    CMake Error: The source directory "/var/tmp/dahlgren/spack-stage/spac
          k-stage-dftbplus-19.1-epzt6sm3zg3ne3kg3w33d4b6ac42e5gl/spack-src" doe
          s not appear to contain CMakeLists.txt.
     10   Specify --help for usage, or press the help button on the CMake GUI
...

Yikes, sorry, that's a mess. Is there a best practice for this situation? Inherit from both MakefilePackage and CMakePackage and use a conflicts() or something?

EDIT: Should be fine now.

aradi · 2022-10-13T13:45:27Z

@tldahlgren Yes, I would be happy to co-maintain this package.

HaoZeke · 2022-12-24T14:19:52Z

@tldahlgren any updates on this?

Co-authored-by: awvwgk <awvwgk@users.noreply.github.com>

Co-authored-by: iamashwin99 <iamashwin99@users.noreply.github.com>

Co-authored-by: Ashwin Kumar Karnad <46030335+iamashwin99@users.noreply.github.com>

Co-authored-by: Sebastian Ehlert <28669218+awvwgk@users.noreply.github.com>

Co-authored-by: Ashwin Kumar Karnad <46030335+iamashwin99@users.noreply.github.com>

Co-authored-by: iamashwin99 <iamashwin99@users.noreply.github.com>

Co-authored-by: Ashwin Kumar Karnad <46030335+iamashwin99@users.noreply.github.com>

iamashwin99 · 2023-11-03T21:22:33Z

@HaoZeke could you please check the checksums once, I am unable to compile with the current hashes, I am getting the following which is different for all the versions specified:

❯ spack checksum  dftbplus 22.1 21.2 21.1 20.2.1 20.2 20.1 19.1
==> Warning: Version 19.1 is deprecated
==> Selected 7 versions. 0 new versions
  22.1    https://github.com/dftbplus/dftbplus/releases/download/22.1/dftbplus-22.1.tar.xz
  21.2    https://github.com/dftbplus/dftbplus/releases/download/21.2/dftbplus-21.2.tar.xz
  21.1    https://github.com/dftbplus/dftbplus/releases/download/21.1/dftbplus-21.1.tar.xz
  20.2.1  https://github.com/dftbplus/dftbplus/releases/download/20.2.1/dftbplus-20.2.1.tar.xz
  20.2    https://github.com/dftbplus/dftbplus/releases/download/20.2/dftbplus-20.2.tar.xz
  20.1    https://github.com/dftbplus/dftbplus/releases/download/20.1/dftbplus-20.1.tar.xz
  19.1    https://github.com/dftbplus/dftbplus/releases/download/19.1/dftbplus-19.1.source.tar.xz  # NOTE: change of URL

==> Enter number of versions to take, or use a command:
    [c]hecksum  [e]dit  [f]ilter  [a]sk each  [n]ew only  [r]estart  [q]uit
action> c
==> Fetching https://github.com/dftbplus/dftbplus/releases/download/20.2/dftbplus-20.2.tar.xz
==> Fetching https://github.com/dftbplus/dftbplus/releases/download/21.1/dftbplus-21.1.tar.xz
==> Fetching https://github.com/dftbplus/dftbplus/releases/download/20.1/dftbplus-20.1.tar.xz
==> Fetching https://github.com/dftbplus/dftbplus/releases/download/22.1/dftbplus-22.1.tar.xz
==> Fetching https://github.com/dftbplus/dftbplus/releases/download/21.2/dftbplus-21.2.tar.xz
==> Fetching https://github.com/dftbplus/dftbplus/releases/download/20.2.1/dftbplus-20.2.1.tar.xz
==> Fetching https://github.com/dftbplus/dftbplus/releases/download/19.1/dftbplus-19.1.source.tar.xz

    version("22.1", sha256="02daca6f4c6372656598f3ba0311110c8e473c87c8d934d7bb276feaa4cc1c82")
    version("21.2", sha256="fbeb0e0ea93ab4dc4450f298ec712d2cf991f19f621badf57dae05f0e43b5906")
    version("21.1", sha256="8c1eb8a38f72c421e2ae20118a6db3a656fa84e8b180ef387e549a73ae77f970")
    version("20.2.1", sha256="95cc85fdb08bd57ca013bd09f4f902303720e17d015a5fab2d4db63fcb6d9cb3")
    version("20.2", sha256="eafd219159d600624041658046c89db539ceb0c1d2988b72321c80d9b992c9bf")
    version("20.1", sha256="04c2b906b8670937c8ddd9c5fb68e7e9921b464840cf54aa3d698db98167d0b7")
    version("19.1", sha256="78f45ef0571c78cf732a5493d32830455a832fa05ebcad43098895e46ad8d220")

Co-authored-by: iamashwin99 <iamashwin99@users.noreply.github.com>

HaoZeke · 2023-11-03T23:19:55Z

@HaoZeke could you please check the checksums once, I am unable to compile with the current hashes, I am getting the following which is different for all the versions specified:

BASH (SHELL) (30 lines)

❯ spack checksum  dftbplus 22.1 21.2 21.1 20.2.1 20.2 20.1 19.1
==> Warning: Version 19.1 is deprecated
==> Selected 7 versions. 0 new versions
  22.1    https://github.com/dftbplus/dftbplus/releases/download/22.1/dftbplus-22.1.tar.xz
  21.2    https://github.com/dftbplus/dftbplus/releases/download/21.2/dftbplus-21.2.tar.xz
  21.1    https://github.com/dftbplus/dftbplus/releases/download/21.1/dftbplus-21.1.tar.xz
  20.2.1  https://github.com/dftbplus/dftbplus/releases/download/20.2.1/dftbplus-20.2.1.tar.xz
  20.2    https://github.com/dftbplus/dftbplus/releases/download/20.2/dftbplus-20.2.tar.xz
  20.1    https://github.com/dftbplus/dftbplus/releases/download/20.1/dftbplus-20.1.tar.xz
  19.1    https://github.com/dftbplus/dftbplus/releases/download/19.1/dftbplus-19.1.source.tar.xz  # NOTE: change of URL

==> Enter number of versions to take, or use a command:
    [c]hecksum  [e]dit  [f]ilter  [a]sk each  [n]ew only  [r]estart  [q]uit
action> c
==> Fetching https://github.com/dftbplus/dftbplus/releases/download/20.2/dftbplus-20.2.tar.xz
==> Fetching https://github.com/dftbplus/dftbplus/releases/download/21.1/dftbplus-21.1.tar.xz
==> Fetching https://github.com/dftbplus/dftbplus/releases/download/20.1/dftbplus-20.1.tar.xz
==> Fetching https://github.com/dftbplus/dftbplus/releases/download/22.1/dftbplus-22.1.tar.xz
==> Fetching https://github.com/dftbplus/dftbplus/releases/download/21.2/dftbplus-21.2.tar.xz
==> Fetching https://github.com/dftbplus/dftbplus/releases/download/20.2.1/dftbplus-20.2.1.tar.xz
==> Fetching https://github.com/dftbplus/dftbplus/releases/download/19.1/dftbplus-19.1.source.tar.xz

    version("22.1", sha256="02daca6f4c6372656598f3ba0311110c8e473c87c8d934d7bb276feaa4cc1c82")
    version("21.2", sha256="fbeb0e0ea93ab4dc4450f298ec712d2cf991f19f621badf57dae05f0e43b5906")
    version("21.1", sha256="8c1eb8a38f72c421e2ae20118a6db3a656fa84e8b180ef387e549a73ae77f970")
    version("20.2.1", sha256="95cc85fdb08bd57ca013bd09f4f902303720e17d015a5fab2d4db63fcb6d9cb3")
    version("20.2", sha256="eafd219159d600624041658046c89db539ceb0c1d2988b72321c80d9b992c9bf")
    version("20.1", sha256="04c2b906b8670937c8ddd9c5fb68e7e9921b464840cf54aa3d698db98167d0b7")
    version("19.1", sha256="78f45ef0571c78cf732a5493d32830455a832fa05ebcad43098895e46ad8d220")

Yup, thanks, fixed now.

HaoZeke · 2023-11-03T23:43:22Z

@tldahlgren @awvwgk I think this is ready to be merged.

tldahlgren

I have (re)confirmed all of the sha256.

tldahlgren

Minor comment change suggested but there may be some issues with the dependencies for one builder versus another.

I'm still trying to build the latest with these changes though my problems might related to my local configuration.

I still cannot build 19.1 though I supposed that could be a local issue for me as well:

spack install dftbplus@19.1+dftd3
==> Error: concretization failed for the following reasons:

   1. Cannot satisfy 'dftbplus@19.1'

var/spack/repos/builtin/packages/dftbplus/package.py

Co-authored-by: Ashwin Kumar Karnad <46030335+iamashwin99@users.noreply.github.com>

Co-authored-by: tldahlgren <tldahlgren@users.noreply.github.com>

iamashwin99 · 2023-11-20T23:22:53Z

@tldahlgren does this look good for merging?

* dftbp: Update and add upstream maintainer * dftbp: Trust in the hybrid cmake builds * dftbp: Handle scalapack better * dftbp: Refactor as per review * dftbp: Build shared for python * dftbp: Address review comments * dftbp: Add another maintainer * dftp: Fix typo * dftbp: Arpack for serial builds only * dftbp: Update option docs * dftbp: Update documentation for elsi * dftbp: Add comment for context * dftbp: Tighter bounds on python * dftbp: Add negf only when shared * dftbp: Fix typo * dftbp: Update sha256 * dftpb: Add when directive for cmake and ninja * dftbp: Enforce comment --------- Co-authored-by: Tamara Dahlgren <dahlgren1@llnl.gov> Co-authored-by: awvwgk <awvwgk@users.noreply.github.com> Co-authored-by: iamashwin99 <iamashwin99@users.noreply.github.com> Co-authored-by: Ashwin Kumar Karnad <46030335+iamashwin99@users.noreply.github.com> Co-authored-by: Sebastian Ehlert <28669218+awvwgk@users.noreply.github.com> Co-authored-by: tldahlgren <tldahlgren@users.noreply.github.com>

spackbot-app bot added dependencies maintainers new-variant new-version update-package labels Oct 12, 2022

HaoZeke force-pushed the essdUpdateDFTBP branch 4 times, most recently from 01cec4f to bfc5f66 Compare October 12, 2022 13:13

HaoZeke requested a review from tgamblin October 12, 2022 13:31

HaoZeke force-pushed the essdUpdateDFTBP branch 3 times, most recently from 4769a97 to 4821118 Compare October 12, 2022 14:42

tldahlgren changed the title ~~dftbp: Update and add upstream maintainer~~ dftbplus: Update and add upstream maintainer Oct 12, 2022

tldahlgren reviewed Oct 12, 2022

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tldahlgren self-assigned this Oct 12, 2022

HaoZeke force-pushed the essdUpdateDFTBP branch 3 times, most recently from d485cd7 to 0ac84a5 Compare October 12, 2022 22:39

HaoZeke requested a review from tldahlgren October 12, 2022 22:43

HaoZeke force-pushed the essdUpdateDFTBP branch 2 times, most recently from c580221 to 26c05ab Compare October 14, 2022 08:04

HaoZeke force-pushed the essdUpdateDFTBP branch from 26c05ab to 4ebd479 Compare December 24, 2022 14:19

HaoZeke and others added 13 commits November 3, 2023 17:04

dftbp: (man)handle version 19.1

9ca31b1

dftbp: Build shared for python

12cee15

dftbp: Address review comments

8cab1a5

Co-authored-by: awvwgk <awvwgk@users.noreply.github.com>

dftbp: Add another maintainer

d7d2d32

Co-authored-by: iamashwin99 <iamashwin99@users.noreply.github.com>

dftp: Fix typo

f3ddf0c

dftbp: Arpack for serial builds only

3fb3181

Co-authored-by: Ashwin Kumar Karnad <46030335+iamashwin99@users.noreply.github.com>

dftbp: Update option docs

c6ee5db

Co-authored-by: Sebastian Ehlert <28669218+awvwgk@users.noreply.github.com>

dftbp: Update documentation for elsi

a10e61a

Co-authored-by: Ashwin Kumar Karnad <46030335+iamashwin99@users.noreply.github.com>

dftbp: Update the lapack and blas environment variables

6eb5ef4

Co-authored-by: Ashwin Kumar Karnad <46030335+iamashwin99@users.noreply.github.com>

dftbp: Add comment for context

7af815d

Co-authored-by: Ashwin Kumar Karnad <46030335+iamashwin99@users.noreply.github.com>

dftbp: Tighter bounds on python

3f59510

Co-authored-by: Ashwin Kumar Karnad <46030335+iamashwin99@users.noreply.github.com>

dftbp: Add negf only when shared

a8ce637

Co-authored-by: iamashwin99 <iamashwin99@users.noreply.github.com>

dftbp: Fix typo

bcaddf2

Co-authored-by: Ashwin Kumar Karnad <46030335+iamashwin99@users.noreply.github.com>

HaoZeke force-pushed the essdUpdateDFTBP branch from 9ebc30f to bcaddf2 Compare November 3, 2023 17:05

dftbp: Update sha256

5c9c801

Co-authored-by: iamashwin99 <iamashwin99@users.noreply.github.com>

HaoZeke force-pushed the essdUpdateDFTBP branch from b8af91b to 5c9c801 Compare November 3, 2023 23:19

iamashwin99 approved these changes Nov 3, 2023

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tldahlgren reviewed Nov 4, 2023

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tldahlgren requested changes Nov 4, 2023

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HaoZeke and others added 2 commits November 5, 2023 23:26

dftpb: Add when directive for cmake and ninja

b85b749

Co-authored-by: Ashwin Kumar Karnad <46030335+iamashwin99@users.noreply.github.com>

dftbp: Enforce comment

a63a508

Co-authored-by: tldahlgren <tldahlgren@users.noreply.github.com>

tldahlgren approved these changes Dec 1, 2023

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tldahlgren merged commit b0f0d2f into spack:develop Dec 1, 2023
13 checks passed

HaoZeke deleted the essdUpdateDFTBP branch December 1, 2023 17:56

greenc-FNAL mentioned this pull request Dec 5, 2023

Merge from upstream as a base for upstream PRs FNALssi/spack#250

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dftbplus: Update and add upstream maintainer #33243

dftbplus: Update and add upstream maintainer #33243

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dftbplus: Update and add upstream maintainer #33243

dftbplus: Update and add upstream maintainer #33243

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