* dtfbplus: New package.
* dftbplus: Addresses @adamjstewart's comments on PR #15191
* dftbplus: Fixes format() calls that slipped in previous commit.
* dftbplus: Appease flake8.
* dftbplus: Change 'url' and misc. fixes.
* Add a resource to do the job of './utils/get_opt_externals'
Also:
* Add url_for_version function
* Add Java to PATH for run environment
* Update `install` method to handle old and new version
Co-authored-by: lu64bag3 <gerald.mathias@lrz.de>
* examl +
* examl style fix
* examl flake8 fix
* Update var/spack/repos/builtin/packages/examl/package.py
using `working_dir`
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
* Move flake8 tests on Github Actions
* Move shell test to Github Actions
* Moved documentation build to Github Action
* Don't run coverage on Python 2.6
Since we get connection errors consistently on Travis
when trying to upload coverage results for Python 2.6,
avoid computing coverage entirely to speed-up tests.
* hbase: refine url , java and version
* Update var/spack/repos/builtin/packages/hbase/package.py
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
* Activate environment in container file
This PR will ensure that the container recipes will build the spack
environment by first activating the environment.
* Deactivate environment before environment collection
For Singularity, the environment must be deactivated before running the
command to collect the environment variables. This is because the
environment collection uses `spack env activate`.
* share/spack/setup-env.fish file to setup environment in fish shell
* setup-env.fish testing script
* Update share/spack/setup-env.fish
Co-Authored-By: Elsa Gonsiorowski, PhD <gonsie@me.com>
* Update share/spack/qa/setup-env-test.fish
Co-Authored-By: Adam J. Stewart <ajstewart426@gmail.com>
* updates completions using `spack commands --update-completion`
* added stderr-nocaret warning
* added fish shell tests to CI system
Co-authored-by: becker33 <becker33@llnl.gov>
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
Co-authored-by: Elsa Gonsiorowski, PhD <gonsie@me.com>
* [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
