* bugfix: make compiler preferences slightly saner
This fixes two issues with the way we currently select compilers.
If multiple compilers have the same "id" (os/arch/compiler/version), we
currently prefer them by picking this one with the most supported
languages. This can have some surprising effects:
* If you have no `gfortran` but you have `gfortran-8`, you can detect
`clang` that has no configured C compiler -- just `f77` and `f90`. This
happens frequently on macOS with homebrew. The bug is due to some
kludginess about the way we detect mixed `clang`/`gfortran`.
* We can prefer suffixed versions of compilers to non-suffixed versions,
which means we may select `clang-gpu` over `clang` at LLNL. But,
`clang-gpu` is not actually clang, and it can break builds. We should
prefer `clang` if it's available.
- [x] prefer compilers that have C compilers and prefer no name variation
to variation.
* tests: add test for which()
Apple's gcc is really clang. We previously ignored it by default but
there was a regression in #17110.
Originally we checked for all clang versions with this, but I know of
none other than `gcc` on macos that actually do this, so limiting to
`apple-clang` should be ok.
- [x] Fix check for `apple-clang` in `gcc.py` to use version detection
from `spack.compilers.apple_clang`
* MacOS build tests
- Run on PR that modify the YAML file of the workflow
- Don't clone Spack, since we are in the Spack repo now
* Try to add opengl to configuration to build jupyter
* fixup
Spack did not support usage of the `--config-scope` option in
combination with an environment: In `lib/spack/spack/main.py`,
`spack.config.command_line_scopes` is set equal to any config scopes
passed by the `--config-scope` option. However, this is done after
activating an environment. In the process of activating an environment,
the `spack.config.config` singleton is instantiated, so later setting of
`spack.config.command_line_scopes` is ignored.
This commit sets command line scopes before activating an environment to
ensure that they are included in the configuration.
Co-authored-by: Tim Fuller <tjfulle@sandia.gov>
* Add new versions of texlive and poppler.
* Add new versions of harfbuzz which also relocated source location to github.
* Update var/spack/repos/builtin/packages/harfbuzz/package.py
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
* Restore deleted url line in harfbuzz.
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
* Addition of Chainmap to satisfy Maestro dependency.
* Additional versions and dependencies for Maestro.
* Updated URL to point to pypi.
* Updates to chainmap hashes.
* Updates to pull version from PyPi.
* Corrections to flake8 errors.
* Stricter restrictions on Python versioning.
Maestro actually supports Python 3.5 and later.
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
* Only install chainmap for Python2 versions.
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
* Removal of setuptools python cond.
* Removal of version constaints on setuptools.
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
GCC 4.8.5 on rhel6:
```
utext.cpp:572:5: error: 'max_align_t' in namespace 'std' does not name a
type
std::max_align_t extension;
^
utext.cpp: In function 'UText* utext_setup_67(UText*, int32_t,
UErrorCode*)':
utext.cpp:587:73: error: 'max_align_t' is not a member of 'std'
spaceRequired = sizeof(ExtendedUText) + extraSpace -
sizeof(std::max_align_t);
^
utext.cpp:587:73: note: suggested alternative:
In file included from
/projects/spack/opt/spack/gcc-4.4.7/gcc/6ln2t7b/include/c++/4.8.5/cstddef:42:0,
from utext.cpp:19:
/projects/spack/opt/spack/gcc-4.4.7/gcc/6ln2t7b/lib/gcc/x86_64-unknown-linux-gnu/4.8.5/include/stddef.h:
425:3: note: 'max_align_t'
} max_align_t;
^
utext.cpp:598:57: error: 'struct ExtendedUText' has no member named
'extension'
ut->pExtra = &((ExtendedUText *)ut)->extension;
^
g++ ... loadednormalizer2impl.cpp
g++ ... chariter.cpp
```
The `spack-build-env.txt` file may contains many secrets, but the obvious one is the private signing key in `SPACK_SIGNING_KEY`. This file is nonetheless uploaded as a build artifact to gitlab. For anyone running CI on a public version of Gitlab this is a major security problem. Even for private Gitlab instances it can be very problematic.
Co-authored-by: Scott Wittenburg <scott.wittenburg@kitware.com>
* Initial version of PySCF.
* Add master branch to xcfun library
* PySCF only compatible with specific commit of xcfun library
* Update var/spack/repos/builtin/packages/py-pyscf/package.py
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
* Update var/spack/repos/builtin/packages/py-pyscf/package.py
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
* Revert "PySCF only compatible with specific commit of xcfun library"
This reverts commit 8296005400fbe76d0c8339b7ca06e71a801f0a22.
* Revert "Add master branch to xcfun library"
This reverts commit f2b69989316a6bece6530d5d63f1d120ab4c14a8.
* Issues conflict for xcfun library version rather than relying on a random commit.
* Add version xcfun 2.0.0a2 which is needed by PySCF.
* Remove xcfun conflict and express dependency more explictly. Add comment as to why this is necessary.
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
* wannier90: add versions 3.0.0 and 3.1.0 and 'shared variant'
Added versions 3.0.0 and 3.1.0
Added shared variant
Added url_for_version function as versions less than 3 are from the
wannier.org site and versions 3 and up are from github.com
Added the MPI libraries to the list of libs substituted into the make.sys file
in place of @LIBS
Made it possible to build a shared object version of the library for versions
< 3 by filtering the src/Makefile.2 file (based off of the patch from a src rpm
from RHEL for version 2.0.1)
Create a modules directory in the install prefix root directory and copy the
Fortran .mod files there.
Set the MPIFC variable to the Spack Fortran MPI compiler wrapper.
* abinit: added 'wannier90' variant which enables building abinit with wannier90
Added wannier90 variant
Made abinit depend on the shared object ('shared') variant of
wannier90 if the wannier90 variant is selected
Add configure args for wannier90 libs, includes, and binaries and to
set MPIFC
set the dft-flavor to wannier90 when wannier90 is enabled and only
set the dft flavor to 'atompaw+libxc' if wannier90 is not selected
* Update var/spack/repos/builtin/packages/abinit/package.py
Co-authored-by: Greg Becker <becker33@llnl.gov>
* Update var/spack/repos/builtin/packages/wannier90/package.py
Co-authored-by: Greg Becker <becker33@llnl.gov>
* Update var/spack/repos/builtin/packages/wannier90/package.py
Co-authored-by: Greg Becker <becker33@llnl.gov>
* incorporated bbecker's suggestion for making the strings less ugly!
* incorporated bbecker's suggestion to fix the logic for picking which
"DFT flavor" configure argument.
If the wannier variant is enabled, it passes --with-dft-flavor=wannier90
to configure, otherwise it passes --with-dft-flavor=atompaw+libxc to configure
* Changed to using plain strings
* Fixed version tests
* incorporated @adamjstewart's fix for testing if the major version is > 2
* incorporated @adamjstewart's fix to check if mpi is enabled and
only set the MPIFC variable if it is.
* Update var/spack/repos/builtin/packages/wannier90/package.py
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
* Only set MPIFC if '+mpi' is set
* incorporated fixes from @adamjstewart including:
- using the string=True argument to filter_file (and removed the unneeded
escapes)
- changing the url to the github location
- fixing the version checks
- building a libwannier.dylib on darwin
* incorporated fixes suggested by @adamjstewart including:
- using the string=True argument to filter_file and cleaned up the escapes
- only pass the MPIFC argument to configure when '+mpi' is set
- chaned the url to the github site for Wannier090
- fixed the version checks
- build a 'libwannier.dylib' file when building the shared variant on darwin
* Update var/spack/repos/builtin/packages/wannier90/package.py
Co-authored-by: Greg Becker <becker33@llnl.gov>
* moved a configure argument from it's own '+mpi' check to under the lower one
* Update var/spack/repos/builtin/packages/wannier90/package.py
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
* Cleaned up syntax as suggested by @adamjstewart
It looks *so much better* now! Thanks!
* removed unneeded import of 'find' from 'llnl.util.filesystem' package
as suggested by @adamjstewart
* Update var/spack/repos/builtin/packages/wannier90/package.py
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
* incorporated changes from @adamjstewart
changed check to "if '@:2 +shared' in spec:" instead of a nested check of '@:2' and
'+shared'
removed unneeded joins used in filter_file and spliced the list of objs directly into
the filter_file call
used the dso_suffix instead of testing for darwin to determine the name of the
shared library
* removed whitespace from blank line
* fixed bug with '../../wannier90.x: .*' not being treated as a regexp. Thanks Adam!
* fixed missing whitespace when modifying Makefile.2
Co-authored-by: Greg Becker <becker33@llnl.gov>
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
* New package: OpenLoops
* install() for openloops
* Working OpenLoops recipe
* Flake-8
* Only copy collection file if required; add clarification to num_jobs
* Add __future__ import just in case
* Fix missing space
* Remove __future__ import
* Changes from review, pt. 1
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
* Replace print() with write()
* Flake-8
Co-authored-by: iarspider <iarpsider@gmail.com>
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
* vasp: New package.
* Remove unneeded `#noqa`
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
* Removed a completely needless tty.debug()
* Add compiler conflicts() and minute fixes
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
