- Fix trailing whitespace missed by the bug described in #12755.
- Fix other style issues that have crept in over time (this can happen
when flake8 adds new checks with new versions)
* Add QMCPACK v. 3.8.0
* Remove QE variant conflict for serial QMCPACK installations.
* Add support for QE 6.4.1 converter.
* FindLibxml2QMC patch function only needed prior to QMCPACK 3.8.0
* Set mpi compiler wrappers using CC/etc. variables as recommended
at https://spack.readthedocs.io/en/latest/packaging_guide.html#compiler-wrappers
rather than setting CMake variables like -DCMAKE_C_COMPILER
* Use convenience functionality provided by inherited CMakePackage to
export all compiler flags as CMake options
* cflags and cxxflags from packages.yaml need to be passed into QMCPACK's CMake explictly for now.
* You need the ifcore library from the Intel compler to be manually linked in when you linked against a LAPACK provider that is not MKL.
A Spack hack for MKL usage was needed in QMCPACK prior to version 3.5
when non-Intel compilers were used. This Spack hack could have
undesirable side-effects and led to ugly code that was extra work to
maintain. For older versions of QMCPACK, we throw a conflict if you
want to use Intel MKL with the other compilers commonly found on x86.
Note that there is no impact to version of QMCPACK since 3.5.
* Throw InstallError if more than one GPU architecture is passed to cuda_arch. Previous cuda_arch test was not actually working because comparison with none string was on the cuda_arch list instead of the first entry of the list.
* Removing redundant cuda_arch statement.
* Make use of new QE multi-valued HDF5 variant interface
* Remove explicit CUDA dependency (which is handled by inheriting
from CudaPackage)
* Update cuda_arch unset variant check
* Support in QMCPACK for CUDA_ARCH flag.
* No need to have explicit CUDA variant anymore.
* Internal QMCPACK CMake assumes a minimum GPU architecture if none is provided.
* Add warnings for existing conflicts. New versions of QMCPACK require a compiler with C++14 support.
* QMCPACK now requires a newer release of CMake.
* Switch QMCPACK to using FFTW-api provider.
* Relax dependencies on QMCPACK +da variant.
* Add QMCPACK 3.6.0 release.
* QMCPACK compiler-CUDA conflicts.
* QMCPACK fix typo in expressing conflict.
* Conditional needed since these variables are only used when FFTW is a dependency to QMCPACK.
* QMCPACK QE variant dependency was underspecified. Must include MPI as a hard dependency on QE.
* Update QMCPACK dependencies for HDF5, CMake and Boost.
* QMCPACK clean-up, more consistent use of spec vs. self.spec.
* Add support for collective I/O variant of QMCPACK.
* Update QMCPACK conflicts for QE and PHDF5 variants.
* Use built-in install method for QMCPACK starting with 3.6.0
* QMCPACK compiler C++14 conflicts were off by one version.
* QMCPACK package needs to setup_environment method.
* In support of PR#10252, get rid of slashes in string.
* Migrate these to the CUDA package and make a seperate PR.
* In support of PR#10252, get rid of join_path for nexus.
* In support of PR#10252, work around concretizer limitation.
* In support of PR#10252, convert to conditionals to if-else clauses for compactness.
* In support of PR#10252, get rid of extra space and new line in warning messages.
- remove the old LGPL license headers from all files in Spack
- add SPDX headers to all files
- core and most packages are (Apache-2.0 OR MIT)
- a very small number of remaining packages are LGPL-2.1-only
* QMCPACK now supports QE 6.3. Dropped QE 5.3 due to incompatibilities.
* QMCPACK general clean-up of depends_on.
* Add QMCPACK 3.5.0
* More robust support of MKL detection in QMCPACK.
* No longer need to patch CMake. Using CMAKE_CXX_FLAGS to include BLAS/LAPACK/MKL header files properly.
* Backport two patches to QMCPACK versions prior to 3.3.0: https://github.com/QMCPACK/qmcpack/pull/621, https://github.com/QMCPACK/qmcpack/pull/623
* Insufficient to include lapack_dir in CMAKE_CXX_FLAGS, CMAKE_C_FLAGS is also needed.
* Make patched Espresso a default variant instead of a hard dependency. This is easier on computer architectures where Espresso is hard to build.
* Fix patching with QE variant. Now using correct form of patch command.
* Add QMCPACK v3.4.0
* Backport patch to QMCPACK versions prior to 3.3.0: https://github.com/QMCPACK/qmcpack/pull/643
* Fix detection of blas and lapack: provide libraries/includes as
arguments to CMake rather than using CMake's auto-detection.
This includes a patch to QMCPACK's CMake files to refer to
Spack-built blas/lapack implementations. This also includes
special-case logic for the intel-mkl implementation of blas/lapack
* Break up unit tests and short tests. Only hard failure if the unit
tests fail, if short tests fail issue a warning only.
* Add QMCPACK 3.3.0, get rid of 3.0.0
