Commit graph

32949 commits

Author SHA1 Message Date
Stephen Sachs
91011a8c5f
[gromacs] Fix 2021.2 build error (#39722)
* [gromacs] Fix 2021.2 build error

See https://gromacs.bioexcel.eu/t/compilation-failure-for-gromacs-2021-1-and-2021-2-with-cmake-3-20-2/2129

* Update var/spack/repos/builtin/packages/gromacs/package.py

Co-authored-by: Andrey Alekseenko <al42and@gmail.com>

---------

Co-authored-by: Andrey Alekseenko <al42and@gmail.com>
2023-09-11 19:49:18 -04:00
Caetano Melone
4570c9de5b
fish: add 3.6.0, 3.6.1, update cmake requirement (#39899) 2023-09-11 19:34:33 -04:00
Adam J. Stewart
e7507dcd08
py-build: add v1 (#39930) 2023-09-11 19:04:32 -04:00
Dom Heinzeller
4711758593
Add awscli@1.29.41 and its dependency py-botocore@1.31.41 (#39878)
* Add awscli@1.29.41 and its dependency py-botocore@1.31.41

* Update var/spack/repos/builtin/packages/awscli/package.py

Co-authored-by: Manuela Kuhn <36827019+manuelakuhn@users.noreply.github.com>

---------

Co-authored-by: Manuela Kuhn <36827019+manuelakuhn@users.noreply.github.com>
2023-09-11 18:02:46 -04:00
Sinan
b55e9e8248
package_qscintilla_build_with_qt6 (#39544)
* package_qscintilla_build_with_qt6

* Update var/spack/repos/builtin/packages/qscintilla/package.py

Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>

* improve

* fix Qsci.abi3.so install

* simplify, fix, tidy

* fix style

* fix style

* fix style

* Update var/spack/repos/builtin/packages/qscintilla/package.py

Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>

* Update var/spack/repos/builtin/packages/qscintilla/package.py

Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>

* Update var/spack/repos/builtin/packages/qscintilla/package.py

Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>

* Update var/spack/repos/builtin/packages/qscintilla/package.py

Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>

* Update var/spack/repos/builtin/packages/qscintilla/package.py

Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>

* improve

* improve style

* fix style

* make black happy

* add ver 2.14.1

* update

* make black happy

* Update var/spack/repos/builtin/packages/qscintilla/package.py

Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>

* improve

---------

Co-authored-by: Sinan81 <Sinan@world>
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
2023-09-11 16:58:28 -05:00
Adam J. Stewart
2e62cfea3e
py-black: add v23.9 (#39931) 2023-09-11 16:36:16 -05:00
Manuela Kuhn
286e1147d6
py-tifffile: add 2023.8.30 (#39918) 2023-09-11 16:34:20 -05:00
Manuela Kuhn
7e3d228d19
py-tinycss2: add 1.2.1 (#39921) 2023-09-11 16:32:42 -05:00
Manuela Kuhn
a1ab42c8c0
py-tomlkit: add 0.12.1 (#39922) 2023-09-11 16:31:55 -05:00
Rocco Meli
57a2f2ddde
tidynamics: add v1.1.2 (#39911)
* ensure umpire~cuda~rocm when ~cuda~rocm

* update tydynamics
2023-09-11 16:17:17 -05:00
Mike Renfro
b7b7b2fac4
correct py-bx-python@0.8.8 python dependency (#39766)
* correct python dependency for 0.8.8

* add missing zlib dependency

* restore missing whitespace

* correct versions for 0.9.0, clarify rules for future releases

* Update package.py

* Remove whitespace for black check
2023-09-11 16:16:28 -05:00
Tim Haines
5ac1167250
fpchecker: add version 0.4.0 (#39924) 2023-09-11 17:16:20 -04:00
Richard Berger
fcc4185132
cuda: add versions 12.2.0 and 12.2.1 (#39684) 2023-09-11 23:13:06 +02:00
sid
943c8091c2
py-fairscale and dependencies py-pgzip libgit2 py-pygit2 (#39220)
* simple build of py-openai

* added variants to py-openai

* py-pandas-stubs is a dependency for py-openai

* fixed format and flake8 errors for py-openai

* black format error for py-pandas-stubs

* [@spackbot] updating style on behalf of sidpbury

* made style and format changes to py-openai

* made style and format changes to py-pandas-stubs

* py-types-pytz is a dependency for py-openai

* [@spackbot] updating style on behalf of sidpbury

* updated py-openpyxl for ver 3.0.7 and 3.1.2

* Update var/spack/repos/builtin/packages/py-pandas-stubs/package.py

Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>

* ajs requested changes for py-openai

* updated py-openpyxl for supported python

* [@spackbot] updating style on behalf of sidpbury

* updated py-openpyxl

* removed requirement.txt dependencies in  py-openpyxl

* removed python depends on from openpyxl

* updated package to support newer versions

* updated version of py-pygit2

* py-fairscale is a new package in support of torch

* py-pgzip is a dependency for py-fairscale

* switch fairscale pypi, added extra variant for convenience

* removed python dependency

* changed multiple requirement versions

* changes for upstream py-fairscale

* changes for upsteam py-pygit2

* Update package.py

* Update package.py

* sorted out some of the dependency versions

* removed version 1.12.2 because dependency could not be met

* updated py-cached-property dependency

* suggested changes from adamjstewart

---------

Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
2023-09-11 16:11:02 -05:00
Nils Vu
a7a6f2aaef
spectre: add v2023.08.18 and v2023.09.07 (#39925) 2023-09-11 17:10:28 -04:00
Rocco Meli
5aaa82fb69
Update MDAnalysis (#39787)
* ensure umpire~cuda~rocm when ~cuda~rocm

* update mdanalysis

* Update var/spack/repos/builtin/packages/py-mdanalysis/package.py

Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>

* Update var/spack/repos/builtin/packages/py-mdanalysis/package.py

---------

Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
2023-09-11 16:06:20 -05:00
Simon Pintarelli
bc33d5f421
update q-e-sirius package (#39744) 2023-09-11 22:48:19 +02:00
Juan Miguel Carceller
0e4e232ad1
Add another url for whizard (#37354)
Co-authored-by: jmcarcell <jmcarcell@users.noreply.github.com>
2023-09-11 22:45:21 +02:00
Scot Halverson
145d44cd97
gdrcopy: inherit from CudaPackage, update dependencies (#39596) 2023-09-11 22:36:20 +02:00
Fábio de Andrade Barboza
e797a89fe1
py-pipdeptree: add new package; py-hatchling: add 1.18.0 (#39697)
* py-hatchling: add 1.18.0

* py-pipdeptree: add new package

* py-hatchling: add Python 3.8 dependency

* Apply suggestion from code review

Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>

---------

Co-authored-by: Fábio de Andrade Barboza <f168817@dac.unicamp.br>
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
2023-09-11 15:14:33 -05:00
Jose E. Roman
254a2bc3ea
SLEPc: add v3.19.2 (#39805)
Co-authored-by: Satish Balay <balay@mcs.anl.gov>
2023-09-11 22:13:21 +02:00
Fábio de Andrade Barboza
873652a33e
py-enum-tools: add new package and dependencies (#39672)
* Adds package 'enum-tools'

* Fixes syntax

* py-enum-tools: update pypi link and dependencies

* py-whey: add new package

* py-consolekit: add new package

* py-shippinglabel: add new package

* py-project-parser: add new package

* py-handy-archives: add new package

* py-domdf-python-tools: add new package

* py-dom-toml: add new package

* py-dist-meta: add new package

* py-deprecation-alias: add new package

* py-pygments: add versions 2.16.0 and 2.16.1

* py-mistletoe: add new package

* py-apeye: add new package

* py-apeye-core: add new package

* Fix dependencies' names and remove redundancies

* Fix style

* py-enum-tools: fix dependencies

* py-mistletoe: update dependencies

* Apply suggestions from code review

Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>

* py-whey: fix dependencies

* py-whey: fix style

* py-apeye: fix dependencies

---------

Co-authored-by: Fábio de Andrade Barboza <f168817@dac.unicamp.br>
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
2023-09-11 15:12:46 -05:00
Travis
3f686734ab
dakota: add v6.18 (#39882)
Co-authored-by: Travis Drayna <tdrayna@loki.local>
2023-09-11 22:06:16 +02:00
Thomas Madlener
e1373d5408
dd4hep: make sure to find libraries correctly (#39516) 2023-09-11 16:04:42 -04:00
dslarm
a2054564d8
ctffind: extend a Power 9 patch to AArch64 (#39137) 2023-09-11 16:04:20 -04:00
Sébastien Valat
ea75dbf7bd
MALT: add v1.2.2 (#39890) 2023-09-11 21:57:36 +02:00
Sébastien Valat
63a67e525b
NUMAPROF: add v1.1.5 (#39891) 2023-09-11 21:57:04 +02:00
Manuela Kuhn
95aaaeb5af
py-dunamai: add 1.18.0 (#39849) 2023-09-11 14:56:34 -05:00
Harmen Stoppels
a0bd53148b
glibc: fix deps, drop pre 2.17 (#39806)
* glibc: add missing deps, drop < 2.17

Building glibc 2.17 requires linking libgcc_{s,eh}.a, which themselves
depend on whatever glibc the current gcc uses for its runtime libraries.

Newer gcc depends on gnu extensions of libdl it seems, so that means you
simply cannot build old glibc with gcc-using-new-glibc.

The relevant fix in glibc is this commit:

commit 95f5a9a866695da4e038aa4e6ccbbfd5d9cf63b7
Author: Joseph Myers <joseph@codesourcery.com>
Date:   Tue Jul 3 19:14:59 2012 +0000

    Avoid use of libgcc_s and libgcc_eh when building glibc.

See also references to that commit in the glibc mailing list.

* update the gmake bound

* add --without-selinux
2023-09-11 10:45:53 -07:00
Massimiliano Culpo
3302b176fd
Update archspec to latest commit (#39920)
- [x] Intel flags for old architectures
- [x] Support for Sapphire Rapids
- [x] Cache the "ancestors" computation
2023-09-11 10:03:35 -07:00
Taillefumier Mathieu
4672346d9c
Support of versions of cp2k below 7 marked as deprecated (#39652)
SIRIUS was introduced in version 7 of cp2k but could be used
in practice in version 9 (input format and functionalities).
SIRIUS with version 6 and below are marked as a dependency
conflict until CP2K version 9.

Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi>
2023-09-11 18:46:52 +02:00
Tom Payerle
4182e97761
elpa: Add --enable-scalapack-tests to configure when +autotune (#39728)
When building elpa +autotune, we apparently need to add
the configure option --enable-scalapack-tests
2023-09-11 18:37:56 +02:00
Seth R. Johnson
5598de88ff
celeritas: add v0.3.2 (#39879) 2023-09-11 12:18:48 -04:00
Simon Pintarelli
d88ecf0af0
sirius: fix cuda_arch flags (#39889) 2023-09-11 12:13:49 -04:00
Scott Wittenburg
516f0461b8
gitlab ci: Use image with awscli for rebuild-index job (#39636)
Instead of pointing to the image on DockerHub, which rate limits us and
causes pipeline failures durying busy times, use the version at ghcr.

And we might as well use the ghcr version everywhere else too.
2023-09-11 18:03:11 +02:00
Alex Richert
b8cf7c3835
w3emc: add develop version and more variants (#39884)
Co-authored-by: Massimiliano Culpo <massimiliano.culpo@gmail.com>
2023-09-11 18:02:50 +02:00
Annop Wongwathanarat
707684a7b7
acfl: map rocky9 to RHEL-9 (#39892) 2023-09-11 11:58:45 -04:00
Alex Richert
739aebbd18
sp: add develop version, build precision, and OpenMP support (#39874)
Co-authored-by: Tamara Dahlgren <35777542+tldahlgren@users.noreply.github.com>
2023-09-11 17:41:32 +02:00
Tao Lin
71c053c391
Garfield++: Add the patch to fix the missing headers and Set the environment variable HEED_DATABASE (#39904) 2023-09-11 11:13:22 -04:00
Thomas Gruber
9a0a4eceaf
likwid: search library path for compilation with hwloc (#39659) 2023-09-11 11:03:21 -04:00
kjrstory
19f8e9147d
openfoam-org: zoltan renumbering and decompsition (#39915) 2023-09-11 16:42:50 +02:00
George Young
e99750fd3c
transdecoder: add 5.7.1 (#39916)
Co-authored-by: LMS Bioinformatics <bioinformatics@lms.mrc.ac.uk>
2023-09-11 16:37:36 +02:00
George Young
33cde87775
gffcompare: new package @0.12.6 (#39917)
Co-authored-by: LMS Bioinformatics <bioinformatics@lms.mrc.ac.uk>
2023-09-11 16:13:49 +02:00
Annop Wongwathanarat
e63597bf79
wrf: fix patches for 4.2 to 4.4.2 for aarch64 config (#39900) 2023-09-11 16:02:21 +02:00
Robert Cohn
2f63342677
intel-oneapi-mkl: hpcx-mpi support (#39750) 2023-09-11 15:47:52 +02:00
Freifrau von Bleifrei
04eae7316f
DisCoTec: add new package (#35239)
Co-authored-by: Alexander Van Craen <40516079+vancraar@users.noreply.github.com>
Co-authored-by: Massimiliano Culpo <massimiliano.culpo@gmail.com>
2023-09-11 04:18:00 -04:00
Adam Fidel
67d6c086d8
singularity: fix package name in comment (#39822) 2023-09-10 12:33:10 -04:00
Mark (he/his) C. Miller
69370c9c8f
Update package H5Z-ZFP to 1.1.1 (#39740)
* update to 1.1.1

* add maintainers

* add 1.1.0; set default
2023-09-10 09:27:24 -07:00
Rocco Meli
9948785220
spglib: add v2.1.0 (#39910)
* ensure umpire~cuda~rocm when ~cuda~rocm

* update spglib
2023-09-10 08:48:13 -07:00
dependabot[bot]
4047e025e0
build(deps): bump docker/build-push-action from 4.1.1 to 4.2.1 (#39901)
Bumps [docker/build-push-action](https://github.com/docker/build-push-action) from 4.1.1 to 4.2.1.
- [Release notes](https://github.com/docker/build-push-action/releases)
- [Commits](2eb1c1961a...0a97817b6a)

---
updated-dependencies:
- dependency-name: docker/build-push-action
  dependency-type: direct:production
  update-type: version-update:semver-minor
...

Signed-off-by: dependabot[bot] <support@github.com>
Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>
2023-09-10 09:52:15 +02:00