* [py-mdanalysis] new version and added dependencies
Original commit message:
Author: Andrew Elble <aweits@rit.edu>
Date: Thu Nov 14 08:35:14 2019 -0500
mdanalysis
* [py-mdanalysis] python is type build/run
* [py-mdanalysis] updated numpy version requirement for all listed versions of py-mdanalysis
* [py-mdanalysis] updated biopython version requirement for all listed versions of py-mdanalysis
* [py-mdanalysis] updated py-griddataformats version requirement for all listed versions of py-mdanalysis
* [py-mdanalysis] gsd only required after version 1.17.0 and requires gsd@1.4.0
* [py-mdanalysis] only requires mmtf-python after version 0.16.0 and requires version 1.0.0
* [py-mdanalysis] has required py-joblib since version 0.16
* [py-mdanalysis] updated py-scipy version requirement for all listed versions of py-mdanalysis
* [py-mdanalysis] updated py-matplotlib version requirement for all listed versions of py-mdanalysis
* [py-mdanalysis] has required py-mock since version 0.18.0
* [py-mdanalysis] py-scikit-learn only required after version 0.16.0 and only for +analysis variant
* [py-mdanalysis] Reordered and reformatted for readability
* [py-mdanalysis] flake8 fixes
* [py-mdanalysis] proactively adding version 1.0.0 while I'm here since major release
* [py-mdanalysis] fixing some forgotten colons
* [ruby] fixing path to gcc such that users can use gem to install native gems to their home directory
* [ruby] working on making flake8 happier
* [ruby] Line can't really be split cleanly. Enhancing flake8's calm.
ya learn something new every day...
* [ruby] line break where requested
* [ruby] make raw string
* [ruby] only running for x86_64-linux everything else is untested
* [ruby] finding rbconfig.rb in a cross platform manner
* new package: GraphBlast
* polish
* add cuda_arch setup
* flake8
* the package requires cuda variant and dependency
* add comments
* define cuda_arch
* implement multiple and custom cuda arches
* tidy up, improve
* flake8
* improve style
* add variant description
* use patch method, add new version for latest commit building since master now fails
* remove gcc conflict, tidy up
* also indicate build range for boost
Co-authored-by: Sinan81 <sbulut@3vgeomatics.com>
Co-authored-by: Sinan81 <Sinan81@github>
py-mpi4py installs its header files at a difficult-to-predict location:
$prefix/lib/python-x.y/site-packages/mpi4py/include
With the new `headers` properties, dependent packages have now an easy
way to obtain this location:
spec['py-mpi4py'].headers.directories[0]
* cp2k: variant tuning `lmax` was broken
- `spack install cp2k lmax=6` now works
* Update var/spack/repos/builtin/packages/cp2k/package.py
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
* Update var/spack/repos/builtin/packages/cp2k/package.py
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
* Update var/spack/repos/builtin/packages/cp2k/package.py
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
* Update var/spack/repos/builtin/packages/cp2k/package.py
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
* Update var/spack/repos/builtin/packages/cp2k/package.py
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
* Update var/spack/repos/builtin/packages/cp2k/package.py
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
* New package: coin3d
* Update package.py
* Flake-8
* Update var/spack/repos/builtin/packages/coin3d/package.py
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
* Add link-time dependencies
* Add configure flags for boost; remove version 4.0.0 (doesn't compile)
Co-authored-by: iarspider <iarpsider@gmail.com>
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
* cray: detect frontend compilers automatically
This commit permits to detect frontend compilers
automatically, with the exception of cce.
Co-authored-by: Gregory Becker <becker33.llnl.gov>
* New package: fjcontrib + new variants for fastjet
* Flake-8
* Flake-8 once more
* Update package.py
* Allow choosing which plugins to build
Build all plugins by default.
* Flake-8
* Always build all plugins
* Update package.py
Co-authored-by: iarspider <iarpsider@gmail.com>
[george.hartzell@172-16-193-97 spack-explore-docker]$ spack containerize
Running `spack containerize` with the example `spack.yaml` file fails
with an error that ends like so:
```
[...]
File "/local_scratch/hartzell/tmp/spack-explore-docker/lib/spack/external/ruamel/yaml/scanner.py", line 165, in need_more_tokens
self.stale_possible_simple_keys()
File "/local_scratch/hartzell/tmp/spack-explore-docker/lib/spack/external/ruamel/yaml/scanner.py", line 309, in stale_possible_simple_keys
"could not find expected ':'", self.get_mark())
ruamel.yaml.scanner.ScannerError: while scanning a simple key
in "/local_scratch/hartzell/tmp/spack-explore-docker/spack.yaml", line 26, column 1
could not find expected ':'
in "/local_scratch/hartzell/tmp/spack-explore-docker/spack.yaml", line 28, column 5
```
Indenting the block string fixes the problem for me.
CentOS 7,
```
$ spack --version
0.14.2-1529-ec58f28c2
```
The Geant4 cmake check requires Qt5OpenGL_FOUND, so we must require
the Qt5 +opengl variant. If not, the cmake phase fall through to Qt4
and fails due to a missing Qt4::QtGui target.
In Geant4InterfaceOptions.cmake:
```
if(Qt5Core_FOUND
AND Qt5Gui_FOUND
AND Qt5Widgets_FOUND
AND Qt5OpenGL_FOUND
AND Qt5PrintSupport_FOUND)
```
Ref: https://github.com/Geant4/geant4/blob/master/cmake/Modules/Geant4InterfaceOptions.cmake#L90
(5baee230e93612916bcea11ebf822756cfa7282c, Import Geant4 10.6.0 source tree)
* redis: add config file from source code
* Update var/spack/repos/builtin/packages/redis/package.py
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
* WarpX: Development Branch
Update the name of our development branch.
* WarpX version: develop keyword
development is not a "newest"-like keyword, but `master`/`develop`/`dev` are.
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
* Renamed: develop version
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
This is a general CMake CUDA language hint to use the CXX
compiler has host compiler for NVCC. Seems like a good
default since we do not express the CUDA compiler in Spack
otherwise yet (e.g. no `self.compiler.cuda` or
`self.compiler.cudahostcxx`).
* env: no automatic activation
* Ensure ci rebuild jobs activate the environment (no longer automagic)
Co-authored-by: Scott Wittenburg <scott.wittenburg@kitware.com>
* Start moving toward a json buildcache index
* Add spec and database index schemas
* Add a schema for buildcache spec.yaml files
* Provide a mode for database class to generate buildcache index
* Update db and ci tests to validate object w/ new schema
* Remove unused temporary upload-s3 command
* Use database class to generate buildcache index
* Do not generate index with each buildcache creation
* Make buildcache index mode into a couple of constructor args to Database class
* Use keyword args for _createtarball
* Parse new json index when we get specs from buildcache
Now that only one index file per mirror needs to be fetched in
order to have all the concrete specs for binaries available on the
mirror, we can just fetch and refresh the cached specs every time
instead of needing to use the '-f' flag to force re-reading.
* First fix for SPACK_DEPENDENCIES problem when doing setup
* Get rid of transitive include path in setup.
* Export SPACK_INCLUDE_DIRS into spconfig.py
* add buildcache create test
* add functionality and test to create buildcache from environment
* use env.concretized_user_specs rather than env.roots to get concretized specs, as suggested in review from becker33
* Allow `spack remove -f` and `spack uninstall` to work on matrices
Allow Environment.remove(force=True) to remove the concrete spec from the environment
even when the user spec cannot be removed because it is in a matrix.
