diff options
| -rw-r--r-- | var/spack/repos/builtin/packages/quantum-espresso/configure_aocc.patch | 12 | ||||
| -rw-r--r-- | var/spack/repos/builtin/packages/quantum-espresso/package.py | 10 |
2 files changed, 14 insertions, 8 deletions
diff --git a/var/spack/repos/builtin/packages/quantum-espresso/configure_aocc.patch b/var/spack/repos/builtin/packages/quantum-espresso/configure_aocc.patch index fcfae27854..c6bea9a18b 100644 --- a/var/spack/repos/builtin/packages/quantum-espresso/configure_aocc.patch +++ b/var/spack/repos/builtin/packages/quantum-espresso/configure_aocc.patch @@ -2,14 +2,14 @@ diff --git a/install/configure b/install/configure_aocc index 66337d1..d2c04af 100755 --- a/install/configure +++ b/install/configure_aocc -@@ -3203,6 +3203,7 @@ case "$arch" in +@@ -3199,6 +3199,7 @@ + ifort_version=`$mpif90 -V 2>&1 | grep "Intel(R)"` + pgf_version=`$mpif90 -V 2>&1 | grep "^pgf"` + nvfortran_version=`$mpif90 -V 2>&1 | grep "^nvfortran"` ++ aoccflang_version=`$mpif90 -v 2>&1 | grep "AMD clang version"` + gfortran_version=`$mpif90 -v 2>&1 | grep "gcc version"` nagfor_version=`$mpif90 -v 2>&1 | grep "NAG Fortran"` xlf_version=`$mpif90 -v 2>&1 | grep "xlf"` - armflang_version=`$mpif90 -v 2>&1 | grep "Arm C/C++/Fortran Compiler version"` -+ aoccflang_version=`$mpif90 -v 2>&1 | grep "AMD clang version"` - # - if test "$ifort_version" != "" - then @@ -3215,6 +3216,12 @@ case "$arch" in version=`echo $nvfortran_version | cut -d ' ' -f2` echo "${ECHO_T}nvfortran $version" diff --git a/var/spack/repos/builtin/packages/quantum-espresso/package.py b/var/spack/repos/builtin/packages/quantum-espresso/package.py index 3753504c1e..0d2799df4a 100644 --- a/var/spack/repos/builtin/packages/quantum-espresso/package.py +++ b/var/spack/repos/builtin/packages/quantum-espresso/package.py @@ -18,6 +18,7 @@ class QuantumEspresso(Package): maintainers = ['naromero77'] version('develop', branch='develop') + version('6.8', sha256='654855c69864de7ece5ef2f2c0dea2d32698fe51192a8646b1555b0c57e033b2') version('6.7', sha256='fe0ce74ff736b10d2a20c9d59025c01f88f86b00d229c123b1791f1edd7b4315', url='https://gitlab.com/QEF/q-e/-/archive/qe-6.7MaX-Release/q-e-qe-6.7MaX-Release.tar.gz' ) @@ -193,7 +194,7 @@ class QuantumEspresso(Package): # NOTE: *SOME* third-party patches will require deactivation of # upstream patches using `~patch` variant - # QMCPACK converter patches for QE 6.7, 6.4.1, 6.4, and 6.3 + # QMCPACK converter patches for QE 6.8, 6.7, 6.4.1, 6.4, and 6.3 conflicts('@:6.2,6.5:6.6', when='+qmcpack', msg='QMCPACK converter NOT available for this version of QE') @@ -209,6 +210,11 @@ class QuantumEspresso(Package): patch_checksum = '72564c168231dd4a1279a74e76919af701d47cee9a851db6e205753004fe9bb5' patch(patch_url, sha256=patch_checksum, when='@6.7+qmcpack') + # 6.8 + patch_url = 'https://raw.githubusercontent.com/QMCPACK/qmcpack/develop/external_codes/quantum_espresso/add_pw2qmcpack_to_qe-6.8.diff' + patch_checksum = '69f7fbd72aba810c35a0b034188e45bea8f9f11d3150c0715e1b3518d5c09248' + patch(patch_url, sha256=patch_checksum, when='@6.8+qmcpack') + # Need OpenMP threaded FFTW and BLAS libraries when configured # with OpenMP support conflicts('^fftw~openmp', when='+openmp') @@ -279,7 +285,7 @@ class QuantumEspresso(Package): when='+patch@6.4.1:6.5.0') # Configure updated to work with AOCC compilers - patch('configure_aocc.patch', when='@6.7 %aocc') + patch('configure_aocc.patch', when='@6.7:6.8 %aocc') # Configure updated to work with NVIDIA compilers patch('nvhpc.patch', when='@6.5 %nvhpc') |