rebase upstream changes#13
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luke-dt wants to merge 95 commits intodantaslab:package/RosettaDDGPredictionfrom
Closed
rebase upstream changes#13luke-dt wants to merge 95 commits intodantaslab:package/RosettaDDGPredictionfrom
luke-dt wants to merge 95 commits intodantaslab:package/RosettaDDGPredictionfrom
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* e3sm-scorpio: add e3sm-scorpio package This is the Scorpio package from the e3sm.org site. * fixed style errors * removed unneeded dependency on cmake
* scons: add a new version * scons: address @adamjstewart review
Too much copypasta
* Update versions 2.5.0.0 and 2.5.0.1 * Applying review changes * Updating incorrect checksum for v2.4.0.0 * Add for loop to define depends_on for preCICE versions and bindings versions * Formatting * Missing comma * Add pyprecice v2.5.0.2
* py-ipdb: updating versions Signed-off-by: Loïc Pottier <[email protected]> * py-ipdb: fixing versions problem and deleting 10.1 which is too old for Python > 3.6 Signed-off-by: Loïc Pottier <[email protected]> * Update var/spack/repos/builtin/packages/py-ipdb/package.py Co-authored-by: Adam J. Stewart <[email protected]> * py-ipdb: removed useless dependencies Signed-off-by: Loïc Pottier <[email protected]> * Update var/spack/repos/builtin/packages/py-ipdb/package.py Co-authored-by: Adam J. Stewart <[email protected]> * Update var/spack/repos/builtin/packages/py-ipdb/package.py Co-authored-by: Adam J. Stewart <[email protected]> * py-ipdb: missing @ Signed-off-by: Loïc Pottier <[email protected]> * Update var/spack/repos/builtin/packages/py-ipdb/package.py Co-authored-by: Adam J. Stewart <[email protected]> --------- Signed-off-by: Loïc Pottier <[email protected]> Co-authored-by: Adam J. Stewart <[email protected]>
* snakemake: added versions 7.19.0-7.22.0 * snakemake: corrected +reports dependencies
Update `spack.util.environment` to remove legacy idioms. * Remove kwargs from method signature and use a class for traces * Uppercase a few global variables * spack.util.environment: add type-hints * Improve docstrings * Fixed most style issues reported by pylint
…ng (#35376) * Start using paths found in extra_rpaths in compilers.yaml when building * running black and changing maintainer list * changing import order to pass isort --------- Co-authored-by: Matthew Lieber <[email protected]>
* add 2.14.2 py-astroid version * add py-pylint 2.26.2 * fix black * fix py-dill depends_on Co-authored-by: Adam J. Stewart <[email protected]> * fix py-astroid minor versionning Co-authored-by: Adam J. Stewart <[email protected]> * modify typing_extensions depends_on --------- Co-authored-by: Adam J. Stewart <[email protected]>
`mypy` only understands `sys.platform == "win32"`, not indirect assignments of that value to things like `is_windows`. If we don't use the accepted platform checks, `mypy` registers many Windows-only symbols as not present on Linux, when it should skip the checks for platform-specific code.
* curl: add v7.88.1 and deprecate previous versions due to CVEs * Add self as a maintainer to curl
* py-elasticsearch: new versions Also add py-elastic-transport as a new dependency * py-elasticsearch: py-urllib3 is no longer a dependency * Update var/spack/repos/builtin/packages/py-elasticsearch/package.py Co-authored-by: Adam J. Stewart <[email protected]> --------- Co-authored-by: Adam J. Stewart <[email protected]>
Currently, if two compilers with the same spec differ on the flags, the concretizer will: 1. mix both sets of flags for the spec in the ASP program 2. error noting that the set of flags from the compiler (both of them) doesn't match the set from the lower priority compiler This PR fixes both -- only flags from the highest priority compiler with a given spec are considered.
* update proj * re-add autotools support * style * Setup env in builders * Drop direct windows conflict for older versions * Default to CMake Add new style class definiton * Proj: setup_run_environment in package not builder * Proj: move run env changes to pkg, rm cmake arg * Set PROJ_LIB during build * Style * Rm redundant configure arg
* update mda dependencies * apply black * Update var/spack/repos/builtin/packages/py-gsd/package.py * Update var/spack/repos/builtin/packages/py-griddataformats/package.py * Update var/spack/repos/builtin/packages/py-griddataformats/package.py Co-authored-by: Adam J. Stewart <[email protected]> * remove numpy upper bound * Update var/spack/repos/builtin/packages/py-griddataformats/package.py Co-authored-by: Adam J. Stewart <[email protected]> * Update var/spack/repos/builtin/packages/py-gsd/package.py Co-authored-by: Adam J. Stewart <[email protected]> --------- Co-authored-by: Adam J. Stewart <[email protected]>
* httpie: add v3.2.1 * Add additional 3.2.1 dependencies to httpie * Add version condition to dependency * Reorder dependencies for efficiency * Update var/spack/repos/builtin/packages/httpie/package.py Co-authored-by: Adam J. Stewart <[email protected]> --------- Co-authored-by: Adam J. Stewart <[email protected]>
Two fixes: 1. `-Wl,a,b,c,d` is a comma separated list of linker arguments, we incorrectly assume key/value pairs, which runs into issues with for example `-Wl,--enable-new-dtags,-rpath,/x` 2. `-Xlinker,xxx` is not a think, so it shouldn't be parsed.
The Cray fortran compiler names fortran modules in uppercase by default. Compile with the "-ef" flag to produce the lowercase name that singularity-eos is expecting.
* Update/fix py-meldmd; update openmm * Restrict filter_file based on openmm version * Updates based on Adam's feedback * [@spackbot] updating style on behalf of meyersbs * Break up long filter_file Co-authored-by: Adam J. Stewart <[email protected]> --------- Co-authored-by: Adam J. Stewart <[email protected]>
* New package: py-imbalanced-learn * Fix typo * [@spackbot] updating style on behalf of meyersbs * Update var/spack/repos/builtin/packages/py-imbalanced-learn/package.py Co-authored-by: Adam J. Stewart <[email protected]> --------- Co-authored-by: Adam J. Stewart <[email protected]>
This commit formalizes `satisfies(lhs, rhs, strict=True/False)` and splits it into two functions: `satisfies(lhs, rhs)` and `intersects(lhs, rhs)`. - `satisfies(lhs, rhs)` means: all concrete specs matching the left hand side also match the right hand side - `intersects(lhs, rhs)` means: there exist concrete specs matching both lhs and rhs. `intersects` now has the property that it's commutative, which previously was not guaranteed. For abstract specs, `intersects(lhs, rhs)` implies that `constrain(lhs, rhs)` works. What's *not* done in this PR is ensuring that `intersects(concrete, abstract)` returns false when the abstract spec has additional properties not present in the concrete spec, but `constrain(concrete, abstract)` will raise an error. To accomplish this, some semantics have changed, as well as bugfixes to ArchSpec: - GitVersion is now interpreted as a more constrained version - Compiler flags are interpreted as strings since their order is important - Abstract specs respect variant type (bool / multivalued)
* py-openmesh: new package * Update var/spack/repos/builtin/packages/py-openmesh/package.py Co-authored-by: Adam J. Stewart <[email protected]> --------- Co-authored-by: Adam J. Stewart <[email protected]>
* "new py-thop package" * [@spackbot] updating style on behalf of Sangu-Mbekelu * Update package.py modified the url and dependencies --------- Co-authored-by: Sangu Mbekelu <[email protected]>
Currently `spack buildcache create` creates compressed tarballs that differ between each invocation, thanks to: 1. The gzip header containing mtime set to time.time() 2. The generated buildinfo file which has a different mtime every time. To avoid this, you have to explicitly construct GZipFile yourself, since the Python API doesn't expose the mtime arg, and we have to manually create the tarinfo object for the buildinfo metadata file. Normalize mode: regular files & hardlinks executable by user, dirs, symlinks: set 0o755 permissions in tarfile; other files use 0o644
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1. support version 3.1.3, which now depends on sundials@6 2. support version 3.1.2:, which broke the two patch files and therefore the two patch files have been replaced by more flexible filter_file() commands inside a patch() function. 3. rename the variant for python extension from using the package name "+pyuqtk" to the more standard "+python" 4. add maintainers @omsai and the upstream developer @bjdebus who offered to help with the spack packaging. 5. swig should only be a build-time dependency. swig is only necessary until @:3.1.0 6. confirmed python dependencies are correct by inspecting imports, subset python dependencies type to build, run, and confirmed all 31 build-time tests pass including the 9 python tests: ```console $ spack env create uqtk-dev $ spack add [email protected] $ spack install --test root && cat $(spack location -i uqtk)/.spack/install-time-test-log.txt ==> Testing package uqtk-3.1.3-nok6fut ==> [2023-04-19-14:56:25.005361] Running build-time tests ==> [2023-04-19-14:56:25.005536] RUN-TESTS: build-time tests [check] ==> [2023-04-19-14:56:25.009543] '/home/omsai/src/spack/opt/spack/linux-pureos10-skylake/gcc-10.2.1/gmake-4.4.1-b6g4apmfvxz3bn4eabh37dehcrg65fj7/bin/make' '-j4' '-n' 'test' ==> [2023-04-19-14:56:25.014903] '/home/omsai/src/spack/opt/spack/linux-pureos10-skylake/gcc-10.2.1/gmake-4.4.1-b6g4apmfvxz3bn4eabh37dehcrg65fj7/bin/make' '-j4' 'test' Running tests... /home/omsai/src/spack/opt/spack/linux-pureos10-skylake/gcc-10.2.1/cmake-3.26.3-zjmsfz23j5l4ytniz26uzvxonlu5qebr/bin/ctest --force-new-ctest-process Test project /tmp/omsai/spack-stage/spack-stage-uqtk-3.1.3-nok6fut47h42cnaau7wkoohgqy5f2qqa/spack-build-nok6fut Start 1: ArrayReadAndWrite Start 2: ArrayDelColumn Start 3: Array1DMiscTest Start 4: Array2DMiscTest 1/31 Test #1: ArrayReadAndWrite ................ Passed 0.01 sec Start 5: ArraySortTest 2/31 Test #2: ArrayDelColumn ................... Passed 0.01 sec Start 6: MultiIndexTest 3/31 Test #3: Array1DMiscTest .................. Passed 0.01 sec Start 7: CorrTest 4/31 Test #4: Array2DMiscTest .................. Passed 0.01 sec Start 8: QuadLUTest 5/31 Test #5: ArraySortTest .................... Passed 0.02 sec Start 9: MCMC2dTest 6/31 Test #6: MultiIndexTest ................... Passed 0.01 sec Start 10: MCMCRandomTest 7/31 Test #8: QuadLUTest ....................... Passed 0.02 sec Start 11: MCMCNestedTest 8/31 Test #10: MCMCRandomTest ................... Passed 0.02 sec Start 12: Deriv1dTest 9/31 Test #12: Deriv1dTest ...................... Passed 0.01 sec Start 13: SecondDeriv1dTest 10/31 Test #13: SecondDeriv1dTest ................ Passed 0.01 sec Start 14: GradHessianTest 11/31 Test #11: MCMCNestedTest ................... Passed 0.03 sec Start 15: GradientPCETest 12/31 Test spack#14: GradHessianTest .................. Passed 0.01 sec Start 16: PCE1dTest 13/31 Test spack#15: GradientPCETest .................. Passed 0.01 sec Start 17: PCEImplTest 14/31 Test spack#16: PCE1dTest ........................ Passed 0.01 sec Start 18: PCELogTest 15/31 Test spack#18: PCELogTest ....................... Passed 0.01 sec Start 19: Hessian2dTest 16/31 Test spack#19: Hessian2dTest .................... Passed 0.01 sec Start 20: BCS1dTest 17/31 Test spack#20: BCS1dTest ........................ Passed 0.01 sec Start 21: BCS2dTest 18/31 Test spack#21: BCS2dTest ........................ Passed 0.01 sec Start 22: LowRankRegrTest 19/31 Test spack#22: LowRankRegrTest .................. Passed 0.01 sec Start 23: PyModTest 20/31 Test spack#17: PCEImplTest ...................... Passed 0.07 sec Start 24: PyArrayTest 21/31 Test spack#23: PyModTest ........................ Passed 0.08 sec Start 25: PyArrayTest2 22/31 Test spack#25: PyArrayTest2 ..................... Passed 0.30 sec Start 26: PyQuadTest 23/31 Test spack#24: PyArrayTest ...................... Passed 1.44 sec Start 27: PyBCSTest1D 24/31 Test spack#26: PyQuadTest ....................... Passed 1.68 sec Start 28: PyBCSTest2D 25/31 Test spack#27: PyBCSTest1D ...................... Passed 1.66 sec Start 29: PyBADPTest 26/31 Test #7: CorrTest ......................... Passed 3.43 sec Start 30: PyRegressionTest 27/31 Test spack#28: PyBCSTest2D ...................... Passed 1.50 sec Start 31: PyGalerkinTest 28/31 Test #9: MCMC2dTest ....................... Passed 3.90 sec 29/31 Test spack#29: PyBADPTest ....................... Passed 1.66 sec 30/31 Test spack#30: PyRegressionTest ................. Passed 1.72 sec 31/31 Test spack#31: PyGalerkinTest ................... Passed 1.63 sec 100% tests passed, 0 tests failed out of 31 Total Test time (real) = 5.35 sec ==> [2023-04-19-14:56:30.382797] '/home/omsai/src/spack/opt/spack/linux-pureos10-skylake/gcc-10.2.1/gmake-4.4.1-b6g4apmfvxz3bn4eabh37dehcrg65fj7/bin/make' '-j4' '-n' 'check' ==> [2023-04-19-14:56:30.385983] Target 'check' not found in Makefile ```
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