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updated recipe for quantum-espresso 6.8 (#27607)

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Marco De La Pierre 2021-12-01 02:05:53 +08:00 committed by GitHub
parent 5e193618cb
commit 88cf4ce865
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GPG Key ID: 4AEE18F83AFDEB23
2 changed files with 14 additions and 8 deletions
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12
var/spack/repos/builtin/packages/quantum-espresso/configure_aocc.patch
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@ -2,14 +2,14 @@ diff --git a/install/configure b/install/configure_aocc
index 66337d1..d2c04af 100755 index 66337d1..d2c04af 100755
--- a/install/configure --- a/install/configure
+++ b/install/configure_aocc +++ 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=`$mpif90 -v 2>&1 | grep "NAG Fortran"` nagfor_version=`$mpif90 -v 2>&1 | grep "NAG Fortran"`
xlf_version=`$mpif90 -v 2>&1 | grep "xlf"` xlf_version=`$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 @@ -3215,6 +3216,12 @@ case "$arch" in
version=`echo $nvfortran_version | cut -d ' ' -f2` version=`echo $nvfortran_version | cut -d ' ' -f2`
echo "${ECHO_T}nvfortran $version" echo "${ECHO_T}nvfortran $version"

10
var/spack/repos/builtin/packages/quantum-espresso/package.py
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@ -18,6 +18,7 @@ class QuantumEspresso(Package):
maintainers = ['naromero77'] maintainers = ['naromero77']
version('develop', branch='develop') version('develop', branch='develop')
version('6.8', sha256='654855c69864de7ece5ef2f2c0dea2d32698fe51192a8646b1555b0c57e033b2')
version('6.7', sha256='fe0ce74ff736b10d2a20c9d59025c01f88f86b00d229c123b1791f1edd7b4315', 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' 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 # NOTE: *SOME* third-party patches will require deactivation of
# upstream patches using `~patch` variant # 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', conflicts('@:6.2,6.5:6.6', when='+qmcpack',
msg='QMCPACK converter NOT available for this version of QE') msg='QMCPACK converter NOT available for this version of QE')
@ -209,6 +210,11 @@ class QuantumEspresso(Package):
patch_checksum = '72564c168231dd4a1279a74e76919af701d47cee9a851db6e205753004fe9bb5' patch_checksum = '72564c168231dd4a1279a74e76919af701d47cee9a851db6e205753004fe9bb5'
patch(patch_url, sha256=patch_checksum, when='@6.7+qmcpack') 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 # Need OpenMP threaded FFTW and BLAS libraries when configured
# with OpenMP support # with OpenMP support
conflicts('^fftw~openmp', when='+openmp') conflicts('^fftw~openmp', when='+openmp')
@ -279,7 +285,7 @@ class QuantumEspresso(Package):
when='+patch@6.4.1:6.5.0') when='+patch@6.4.1:6.5.0')
# Configure updated to work with AOCC compilers # 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 # Configure updated to work with NVIDIA compilers
patch('nvhpc.patch', when='@6.5 %nvhpc') patch('nvhpc.patch', when='@6.5 %nvhpc')