Commit Graph

6 Commits

Author SHA1 Message Date
nvarini
ff4f92fec7 Quantum espresso (#8183)
Changed the name from espresso to more appropriate quantum-espresso. Added github mirror.
2018-05-29 17:27:05 +02:00
Todd Gamblin
54f97d1dec
Update copyright on LLNL files for 2018. (#7592) 2018-03-24 12:13:52 -07:00
Nichols A. Romero
7db35ff05c QMCPACK - General Improvements (#6958)
* 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
2018-02-23 09:52:46 -08:00
Nichols A. Romero
24743b7e5a QMCPACK package: update blas/lapack detection (#6753)
* 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
2017-12-22 16:47:49 -08:00
Todd Gamblin
05fa302655
Replace github.com/llnl/spack with github.com/spack/spack (#6142)
We moved to a new GitHub org! Now make the code and docs reflect that.
2017-11-04 17:08:04 -07:00
William Scullin
3d8d3e8882 qmcpack: new package (#4907)
This adds QMCPACK along with patches to Quantum Espresso for using Quantum Espresso in QMCPACK workflows.
2017-10-06 13:51:18 -07:00