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2023-01-25Add Orca version 5.0.3-f.1 (#35157)Sebastian Ehlert1-2/+18
2023-01-25py-colorlover: new package with version 0.3.0 (#35144)Christopher Christofi1-0/+17
2023-01-25Add packages for scine modules (#34969)Sebastian Ehlert11-0/+585
* Add packages for scine modules - lbfgspp (dependency for scine-utilities) - scine-core - scine-utilities and py-scine-utilities (virtual) - scine-readuct and py-scine-readuct (virtual) - scine-sparrow and py-scine-sparrow (virtual) - scine-database and py-scine-database (virtual) - scine-molassembler and py-scine-molassembler (virtual) - scine-xtb and py-scine-xtb (virtual) - py-scine-chemoton - py-scine-puffin * Fix line-length for flake8 * Remove virtual dependencies * Update detection of boost, minor fixes in packages / dependencies * Correctly declare build-only dependencies, add git versions * Add sparrow dummy packages, fix dependencies * Rename latest version from develop to master * Restore original sparrow package * Also rename latest version for chemoton and puffin
2023-01-25py-flatten-dict: require poetry to build. (#35122)Matthias Wolf1-2/+2
* py-flatten-dict: require poetry to build. The sources seem to contain a bundled, auto-generated `setup.py`. Building with `pip` insist on using Poetry as mentioned in `pyproject.toml`, so require it as a build dependency. * Update var/spack/repos/builtin/packages/py-flatten-dict/package.py Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com> * Update var/spack/repos/builtin/packages/py-flatten-dict/package.py Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com> Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
2023-01-25py-lazy: add 1.4 and 1.5 (#35124)Erik Heeren1-0/+13
* py-lazy: add 1.4 and 1.5 * py-lazy: add url_for_version
2023-01-25Add package `py-continuum` (#35082)Thomas Bouvier2-0/+71
* Add package `py-continuum` * `py-continuum`: missing `py-pytest-mock` dependency * `py-continuum`: add missing python dependency * [@spackbot] updating style on behalf of thomas-bouvier * Patch to remove useless `prospector` package * Link to original PR Co-authored-by: thomas-bouvier <thomas-bouvier@users.noreply.github.com>
2023-01-25py-pyspark: new versions (#35129)Erik Heeren2-8/+29
* py-pyspark: new versions * py-py4j: new versions * py-py4j: more style * py-py4j: even more style * py-spark, py4j: review remarks
2023-01-25libxc: 6.1.0 (#35159)Harmen Stoppels1-8/+5
Currently 6.0.0 fails on develop about incorrect shasum, but I can't reproduce; maybe the download was temporarily unavailable.
2023-01-25Update COSTA package (#35137)Rocco Meli1-5/+14
2023-01-24py-scipy: do not build 1.6 and older with python < 3.10.1 (#35120)Gilles Gouaillardet1-4/+4
py-scipy 1.6 and older come with pre cython-ized files that use the _PyGen_Send symbol that was removed from python 3.10.0.161, so do not build these old versions with python 3.10.1 and later
2023-01-24loki%gcc@11: -std=c++14 to avoid issue #32122 (#35148)eugeneswalker1-3/+4
2023-01-24LAMMPS: Add package ml-hdnnp. (#35133)Rémi Lacroix1-0/+21
First added as user-hdnnp in version 20210527.
2023-01-24Add package `py-nvidia-dali` (#35058)Thomas Bouvier1-0/+56
* Add package `py-nvidia-dali` * Add linux check * Add missing deps
2023-01-24Fix dbcsr checksums (#35134)Taillefumier Mathieu1-3/+3
2023-01-24hip: add cuda variant (#33872)Cory Bloor1-123/+140
2023-01-24New package: srcml (#35097)Jen Herting1-0/+37
* Initial srcml * [srcml] - Fixed dependencies likely will need some more rework - Disabling packaging cmake file (for now) - Added patch to fix issue with source code library import * [srcml] updated copyright * [srcml] requires antlr complied with -fPIC * [srcml] cleaned up dependencies * [srcml] flake8 * [srcml] limiting boost versions Co-authored-by: Benjamin Meyers <bsmits@rit.edu> Co-authored-by: qwertos <qwertos@users.noreply.github.com>
2023-01-24py-planetary-computer: add new package (#35089)Adam J. Stewart2-0/+42
2023-01-24Add whip 0.1.0 and use in pika (#35073)Mikael Simberg2-4/+8
* Add whip 0.1.0 * Make pika depend on whip@0.1.0 Co-authored-by: msimberg <msimberg@users.noreply.github.com>
2023-01-24rmgdft: Update for version 5.0.1 (#35047)Emil Briggs1-5/+10
* Updated for RMG version 5.0.1 * Update var/spack/repos/builtin/packages/rmgdft/package.py Co-authored-by: Tamara Dahlgren <35777542+tldahlgren@users.noreply.github.com>
2023-01-24ForTrilinos: new version 2.2.0 (#35138)Seth R. Johnson1-1/+3
2023-01-24libgcrypt: make sure flags go through env (#35135)Harmen Stoppels1-0/+6
Parts of libgcrypt should not be optimized with -O1/2/3, so it's best to let the build system do that; the build system cannot know the compiler wrapper would inject optimization flags
2023-01-24hdf5: remove direct dependency on msmpi on Windows (#35111)John W. Parent1-1/+0
2023-01-24mochi-margo: add v0.12 (#35132)Matthieu Dorier1-0/+1
2023-01-24Windows: conflict with Apple-GL (#35114)John W. Parent1-0/+2
2023-01-24Update dbcsr version (#35131)Taillefumier Mathieu1-0/+3
2023-01-23ParaView/VTK: Patch xdmf2 for HDF5 1.13 (#33930)kwryankrattiger6-1/+146
* ParaView/VTK: Patch xdmf2 for HDF5 1.13 * Meson: update meson build system for 0.64 * ParaView: Change HDF5 1.13 patch to 1.13.1/2 patchs * Mesa: Remove legacy mesa option from meson_args * Use append to assemble meson args
2023-01-23curl: New version 7.87.0 (#35088)Erik Schnetter1-0/+2
2023-01-23actually add samtools 1.16.1 and fix Copyright dates on samtools, bcftools, ↵downloadico3-3/+4
and htslib (#35118) * samtools: add version 1.16.1 (for real this time!) also, fix Copyright date * bcftools and htslib: fix Copyright date
2023-01-23Update qmd-progress package.py (#34841)Jean-Luc Fattebert1-5/+11
2023-01-23helics: Add version 3.4.0 (#35096)HELICS-bot1-0/+1
Co-authored-by: github-actions[bot] <github-actions[bot]@users.noreply.github.com>
2023-01-23n2p2: Allow building shared libraries (#35080)Rémi Lacroix1-0/+4
2023-01-23Update parallelio from NOAA-EMC fork (#34837)Alex Richert2-8/+49
2023-01-23freeimage: fails to compile with c++17, use c++14 (#35067)Wouter Deconinck2-1/+13
* freeimage: fails to compile with c++17, use c++14 Only `opencascade` when a (non-default) variant depends on `freeimage`, which seems to have gone unmaintained. There are c++17 standard violations [[1]]( https://en.cppreference.com/w/cpp/language/except_spec) in the code, so we can at most expect c++14. Since some compilers default to c++17 (gcc-12) we need to be explicit. * freeimage: install directly in prefix * freeimage: fix inverted patch
2023-01-23update Samtools, bcftools, and htslib versions (#35043)downloadico3-3/+6
* samtools: add version 1.6.1 * htslib: update version to 1.6 * bcftools: update version to 1.6
2023-01-23perl-test-leaktrace: add 0.17 (#35063)Christopher Christofi1-0/+16
2023-01-23[antlr] added pic variant (#35091)Jen Herting1-8/+11
* [antlr] modernize config arg processing * [antlr] added pic variant * [antlr] flake8
2023-01-23hpcviewer: add version 2023.01 (#35036)Mark W. Krentel1-0/+5
2023-01-23apptainer: add v1.1.5 (#35075)Massimiliano Culpo1-0/+1
2023-01-23`py-pytest-mock`: add v3.10.0 (#35074)Thomas Bouvier1-1/+7
2023-01-22`py-datasets`: add v2.8.0 (#35069)Thomas Bouvier1-6/+17
* `py-datasets`: add v2.8.0 * Add missing +http variant + fix wrong dependency versions
2023-01-22axom: need to specify +rocm as part of dependency constraints (#35066)eugeneswalker1-6/+8
* axom: need to specify +cuda, +rocm as part of dependency constraints * remove lines 120, 128 * fix line length, spack style issue
2023-01-22`arrow`: don't use `when` as a keyword argument to filter_file() (#35065)Thomas Bouvier1-13/+13
Co-authored-by: thomas-bouvier <thomas-bouvier@users.noreply.github.com>
2023-01-21`py-wandb`: add v0.13.9 (#35059)Thomas Bouvier1-12/+39
* `py-wandb`: add v0.13.9 * `py-wandb`: mark v0.10.1 as deprecated * Fixes suggested by @adamjstewart * No platform-specific requirements
2023-01-21py-numba: fix py-numpy version dependencies (#35054)Dylan Simon1-1/+1
as per #34362 comments
2023-01-21gmake: bootstrap without make (#35050)Harmen Stoppels1-11/+17
2023-01-21fms: add 32bit variant, add protections (#35010)Matthew Thompson1-7/+13
The GEOS Earth System Model currently requires the 32-bit variant of FMS. This PR adds that variant.
2023-01-20Windows/testing: enable tests for "spack find" (#33588)markus-ferrell2-6/+4
2023-01-20Identify Windows support with tags (#35027)John W. Parent26-8/+26
All packages with explicit Windows support can be found with `spack list --tags=windows`. This also removes the documentation which explicitly lists supported packages on Windows (which is currently out of date and is now unnecessary with the added tags). Note that if a package does not appear in this list, it *may* still build on Windows, but it likely means that no explicit attempt has been made to support it.
2023-01-20netlib-lapack: Fix Fortran detection for XL (#35048)QuellynSnead1-1/+1
* PR 30738 introduced changes in how we access compiler info. Looks like the XL case got missed.
2023-01-20libbsd: bump (#35029)Harmen Stoppels1-0/+2
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