* Update cp2k recipe to use cmake or the current build system
Offers the possibility to build cp2k with the new cmake build system. commands like this are now supported
spack install cp2k@master build_system=cmake +.....
the recipe supports the following optional functionalities
- superlu, cosma, sirius, spglib, metis, spglib, libxc, libint, cuda/rocm, mkl/openblas/sci (and others), mpi, openmp, dbcsr
- dbcsr is built separately using the currently available recipe.
Two PRs need to be merged to be fully functional (cosma update in spack + one PR in cp2k github).
* Fix indentation
* Fix indentation
* Update libvori
* More typos
* Simplify BLAS/LAPACK
* Simplify BLAS/LAPACK
* Add A100 gpu value
* Fix typo
* Add the enable_regtests option
if -DCP2K_ENABLE_REGTESTS=ON (+enable_regtests with spack) then the location of the binary executables will be in the cp2k root directory under exe/build-cmake-*. This option is needed to run the regtests afterwards.
* Minor update
* more fixes
* Update var/spack/repos/builtin/packages/cp2k/package.py
Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi>
* Update var/spack/repos/builtin/packages/cp2k/package.py
Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi>
* Update var/spack/repos/builtin/packages/cp2k/package.py
Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi>
* Update var/spack/repos/builtin/packages/cp2k/package.py
Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi>
* Update var/spack/repos/builtin/packages/cp2k/package.py
Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi>
* Update var/spack/repos/builtin/packages/cp2k/package.py
Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi>
* small changes
* Remove any reference to nvidia architecture in the rocm list
* Update var/spack/repos/builtin/packages/cp2k/package.py
Co-authored-by: Alberto Invernizzi <9337627+albestro@users.noreply.github.com>
* Update var/spack/repos/builtin/packages/cp2k/package.py
Co-authored-by: Alberto Invernizzi <9337627+albestro@users.noreply.github.com>
* Update var/spack/repos/builtin/packages/cp2k/package.py
Co-authored-by: Alberto Invernizzi <9337627+albestro@users.noreply.github.com>
* Update var/spack/repos/builtin/packages/cp2k/package.py
Co-authored-by: Alberto Invernizzi <9337627+albestro@users.noreply.github.com>
* Update var/spack/repos/builtin/packages/cp2k/package.py
Co-authored-by: Alberto Invernizzi <9337627+albestro@users.noreply.github.com>
* Update var/spack/repos/builtin/packages/cp2k/package.py
Co-authored-by: Alberto Invernizzi <9337627+albestro@users.noreply.github.com>
* Final reformating
* Update py-fypp
---------
Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi>
Co-authored-by: Alberto Invernizzi <9337627+albestro@users.noreply.github.com>
* Style: black 23, skip magic trailing commas
* isort should use same line length as black
* Fix unused import
* Update version of black used in CI
* Update new packages
* Update new packages
This PR removes [end of life](https://endoflife.date/python) versions of Python from Spack. Specifically, this includes all versions of Python older than 3.7.
See https://github.com/spack/spack/discussions/31824 for rationale. Deprecated in #32615. And #28003.
For anyone using software that relies on Python 2, you have a few options:
* Upgrade the software to support Python 3. The `3to2` tool may get you most of the way there, although more complex libraries may need manual tweaking.
* Add Python 2 as an [external package](https://spack.readthedocs.io/en/latest/build_settings.html#external-packages). Many Python libraries do not support Python 2, but you may be able to add older versions that did once upon a time.
* Use Spack 0.19. Spack 0.19 is the last release to officially support Python 3.6 and older
* Create and maintain your own [custom repository](https://spack.readthedocs.io/en/latest/repositories.html). Basically, you would need a package for Python 2 and any other Python 2-specific libraries you need.
Explicitly import package utilities in all packages, and corresponding fallout.
This includes:
* rename `spack.package` to `spack.package_base`
* rename `spack.pkgkit` to `spack.package`
* update all packages in builtin, builtin_mock and tutorials to include `from spack.package import *`
* update spack style
* ensure packages include the import
* automatically add the new import and remove any/all imports of `spack` and `spack.pkgkit`
from packages when using `--fix`
* add support for type-checking packages with mypy when SPACK_MYPY_CHECK_PACKAGES
is set in the environment
* fix all type checking errors in packages in spack upstream
* update spack create to include the new imports
* update spack repo to inject the new import, injection persists to allow for a deprecation period
Original message below:
As requested @adamjstewart, update all packages to use pkgkit. I ended up using isort to do this,
so repro is easy:
```console
$ isort -a 'from spack.pkgkit import *' --rm 'spack' ./var/spack/repos/builtin/packages/*/package.py
$ spack style --fix
```
There were several line spacing fixups caused either by space manipulation in isort or by packages
that haven't been touched since we added requirements, but there are no functional changes in here.
* [x] add config to isort to make sure this is maintained going forward
The number of commit characters in patch files fetched from GitHub can change,
so we should use `full_index=1` to enforce full commit hashes (and a stable
patch `sha256`).
Similarly, URLs for branches like `master` don't give us stable patch files,
because branches are moving targets. Use specific tags or commits for those.
- [x] update all github patch URLs to use `full_index=1`
- [x] don't use `master` or other branches for patches
- [x] add an audit check and a test for `?full_index=1`
Co-authored-by: Todd Gamblin <tgamblin@llnl.gov>
* cray-libsci: only be a provider for scalapack with +mpi
If a package explicitly links the scalapack provider we might otherwise end up with different variants of libsci being linked: the explicitly linked one and the one added by the Cray compiler wrappers.
* cp2k: require cray-libsci+openmp with +openmp for consistency
otherwise we might get 2 different libsci linked: one explicitly, the other one via the Cray compiler wrappers, leading at least to segfaults during cleanup
* cp2k: depend on cray-fftw+openmp with +openmp
* Make CUDA and ROCm architecture conditional
fixes#14337
The variant to specify which architecture to use
for CUDA and ROCm are now conditional on +cuda and
+rocm respectively.
* cp2k: make all CUDA related variants conditional on +cuda
* cp2k: fix build with GCC-10+ and MPICH
* cp2k: update SIRIUS and ELPA dependencies
* elpa: add version 2021.05.001, add ROCm support, include SVE flags
This PR adds a context manager that permit to group the common part of a `when=` argument and add that to the context:
```python
class Gcc(AutotoolsPackage):
with when('+nvptx'):
depends_on('cuda')
conflicts('@:6', msg='NVPTX only supported in gcc 7 and above')
conflicts('languages=ada')
conflicts('languages=brig')
conflicts('languages=go')
```
The above snippet is equivalent to:
```python
class Gcc(AutotoolsPackage):
depends_on('cuda', when='+nvptx')
conflicts('@:6', when='+nvptx', msg='NVPTX only supported in gcc 7 and above')
conflicts('languages=ada', when='+nvptx')
conflicts('languages=brig', when='+nvptx')
conflicts('languages=go', when='+nvptx')
```
which needs a repetition of the `when='+nvptx'` argument. The context manager might help improving readability and permits to group together directives related to the same semantic aspect (e.g. all the directives needed to model the behavior of `gcc` when `+nvptx` is active).
Modifications:
- [x] Added a `when` context manager to be used with package directives
- [x] Add unit tests and documentation for the new feature
- [x] Modified `cp2k` and `gcc` to show the use of the context manager
- [x] add `concretize.lp`, `spack.yaml`, etc. to licensed files
- [x] update all licensed files to say 2013-2021 using
`spack license update-copyright-year`
- [x] appease mypy with some additions to package.py that needed
for oneapi.py
* cp2k: locate correct include dir when using intel-parallel-studio+mkl for fftw-api
* libxc: drop arch-specific intel opt. flags
fixes#17794
* libint: drop arch-specific intel opt. flags, always build Fortran example with FC
fixes#17509
* libvdwxc: unbreak concretization, request fftw-api
mixing both fftw and fftw-api in a dependency tree can trigger the
following:
```
$ spack spec cp2k@master +sirius
==> [2020-09-16-12:36:06.552981] sirius applying constraint gsl
==> [2020-09-16-12:36:06.554270] sirius applying constraint openblas@0.3.10%gcc@7.5.0~consistent_fpcsr~ilp64+pic+shared threads=none arch=linux-opensuse_leap15-sandybridge
Traceback (most recent call last):
File "./bin/spack", line 64, in <module>
sys.exit(spack.main.main())
File "/data/tiziano/debug-spack/spack2/lib/spack/spack/main.py", line 762, in main
return _invoke_command(command, parser, args, unknown)
File "/data/tiziano/debug-spack/spack2/lib/spack/spack/main.py", line 490, in _invoke_command
return_val = command(parser, args)
File "/data/tiziano/debug-spack/spack2/lib/spack/spack/cmd/spec.py", line 103, in spec
spec.concretize()
File "/data/tiziano/debug-spack/spack2/lib/spack/spack/spec.py", line 2228, in concretize
user_spec_deps=user_spec_deps),
File "/data/tiziano/debug-spack/spack2/lib/spack/spack/spec.py", line 2716, in normalize
visited, all_spec_deps, provider_index, tests)
File "/data/tiziano/debug-spack/spack2/lib/spack/spack/spec.py", line 2654, in _normalize_helper
dep, visited, spec_deps, provider_index, tests)
File "/data/tiziano/debug-spack/spack2/lib/spack/spack/spec.py", line 2613, in _merge_dependency
visited, spec_deps, provider_index, tests)
File "/data/tiziano/debug-spack/spack2/lib/spack/spack/spec.py", line 2654, in _normalize_helper
dep, visited, spec_deps, provider_index, tests)
File "/data/tiziano/debug-spack/spack2/lib/spack/spack/spec.py", line 2554, in _merge_dependency
provider = self._find_provider(dep, provider_index)
File "/data/tiziano/debug-spack/spack2/lib/spack/spack/spec.py", line 2489, in _find_provider
providers = provider_index.providers_for(vdep)
File "/data/tiziano/debug-spack/spack2/lib/spack/spack/provider_index.py", line 80, in providers_for
return sorted(s.copy() for s in result)
File "/data/tiziano/debug-spack/spack2/lib/spack/llnl/util/lang.py", line 249, in <lambda>
lambda s, o: o is not None and s._cmp_key() < o._cmp_key())
TypeError: '<' not supported between instances of 'str' and 'NoneType'
```
while at the same point disallowing MKL as a fftw provider.
Solving both issues by depending on `fftw-api@3` instead and adding a
conflict on `^fftw~mpi` when using `+mpi` (thanks to alalazo).
* cp2k: use conflicts instead of runtime checks for fftw/openblas variants
* cp2k: do not support ~openmp for v8+
* sirius: version bump
* cp2k: fix overlapping deps for elpa
fixes#18029
* cp2k: update SIRIUS dependency for v8+
* spfft: requires CMake 3.11+
* cp2k: fix build with +sirius
* 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>
