* updated relion for new versions
* Switched to checksum versions
* Enabled spack tracking for MKL and TBB when CPU optimizations are enabled
* Added variants to control MKL FFT and Ppatent feature
* Replaced tags with sha256 for older versions an and switched to virtual packages
* py-funcy: new recipe
* Update var/spack/repos/builtin/packages/py-funcy/package.py
add build and run python dependencies
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
* sbang pushed back to callers;
star moved to util.lang
* updated unit test
* sbang test moved; local tests pass
Co-authored-by: Nathan Hanford <hanford1@llnl.gov>
* fixing outdated metis link
* updated url to the official website since the previous url was a GitHub repo that is an unofficial mirror that only contains the latest version
* py-dictdiffer: new recipie
* Update var/spack/repos/builtin/packages/py-dictdiffer/package.py
add correct setuptools dependency
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
* Update NEURON simulator package
- update recipe to support autoconf as well as cmake
- new versions >=7.8 support cmake
- remove old variants
- added patch for latest bug fix release 7.8.2
Co-authored-by: Kumbhar Pramod Shivaji <kumbhar@bbpv1.epfl.ch>
Co-authored-by: Kumbhar Pramod Shivaji <kumbhar@bb-c02vf1h0hv2r.epfl.ch>
* NAMD: FIX build +cuda
Hi,
If I try to compile NAMD with CUDA support, it fails because cannot file the file "{self.arch}.cuda" because it is undet the "arch" folder.
* NAMD: FIX mpi ~smp
Fix `spack install namd ^charmpp backend=mpi ~smp`
* ssht: New version 1.3.4
ssht changed configuration mechanism from "home-grown" to "cmake. The previously current version 1.2b1 (a beta release) is thus unfortunately not available any more.
* ssht: Don't set build type
Co-authored-by: Massimiliano Culpo <massimiliano.culpo@gmail.com>
Co-authored-by: Massimiliano Culpo <massimiliano.culpo@gmail.com>
* Don't use CUDA for hipblas
* old versions use TRY_CUDA
* Update var/spack/repos/builtin/packages/hipblas/package.py
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
* add version 2.2-2 to r-gwmodel
* Update var/spack/repos/builtin/packages/r-gwmodel/package.py
Fix comma, space issue.
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
* add version 0.3.17 to r-inline
* Drop R version constraint
A really old version of R was specified in the 0.3.14 and 0.3.15
versions of r-inline. This constraint was dropped in the 0.3.17 version.
Drop it from the spack recipe as well.
* vasp: fix build with gfortran 10
Avoid Error: Type mismatch between actual argument at (1) and actual argument at (2)
* vasp: add version 6.1.1
* vasp 6: allow building without CUDA
