From ac4d0c3af7dedee2bdb73f45aa02f9685a4e2a64 Mon Sep 17 00:00:00 2001
From: TZ <tz-rrze@users.noreply.github.com>
Date: Sun, 1 Mar 2020 17:08:33 +0100
Subject: [PATCH] Quantum-Espresso: qe-6.5 fails to detect MKL for FFT (#15276)
* Quantum-Espresso: qe-6.5 fails to detect MKL for FFT
qe-6.5 fails to detect MKL for FFT if BLAS_LIBS is set due to
an unfortunate upsteam change in their autoconf/configure:
- qe-6.5/install/m4/x_ac_qe_blas.m4 only sets 'have_blas'
but no 'have_mkl' if BLAS_LIBS is set (which seems to be o.k.)
- however, qe-6.5/install/m4/x_ac_qe_fft.m4 in 6.5 unfortunately
relies on x_ac_qe_blas.m4 to detect MKL and set 'have_mkl'
- qe-5.4 up to 6.4.1 had a different logic and worked fine with
BLAS_LIBS being set
However, MKL is correctly picked up by qe-6.5 for BLAS and FFT if
MKLROOT is set (which SPACK does automatically for ^intel-mkl).
Thus, do not set BLAS_LIBS when compiling qe-6.5 with intel-mkl.
* replace all '^intel-mkl' by '^mkl' to match other packages which also provide MKL
e.g. intel-parallel-studio+mkl as mentioned by @adamjstewart in #15276
---
.../packages/quantum-espresso/package.py | 19 +++++++++++++++----
1 file changed, 15 insertions(+), 4 deletions(-)
diff --git a/var/spack/repos/builtin/packages/quantum-espresso/package.py b/var/spack/repos/builtin/packages/quantum-espresso/package.py
index 49352192f7..403a8a3082 100644
--- a/var/spack/repos/builtin/packages/quantum-espresso/package.py
+++ b/var/spack/repos/builtin/packages/quantum-espresso/package.py
@@ -78,7 +78,7 @@ class QuantumEspresso(Package):
# Conflicts
# MKL with 64-bit integers not supported.
conflicts(
- '^intel-mkl+ilp64',
+ '^mkl+ilp64',
msg='Quantum ESPRESSO does not support MKL 64-bit integer variant'
)
@@ -211,7 +211,7 @@ def install(self, spec, prefix):
# you need to pass it in the FFTW_INCLUDE and FFT_LIBS directory.
# QE supports an internal FFTW2, but only an external FFTW3 interface.
- if '^intel-mkl' in spec:
+ if '^mkl' in spec:
# A seperate FFT library is not needed when linking against MKL
options.append(
'FFTW_INCLUDE={0}'.format(join_path(env['MKLROOT'],
@@ -230,10 +230,21 @@ def install(self, spec, prefix):
# appear twice in in link line but this is harmless
lapack_blas = spec['lapack'].libs + spec['blas'].libs
- options.append('BLAS_LIBS={0}'.format(lapack_blas.ld_flags))
+ # qe-6.5 fails to detect MKL for FFT if BLAS_LIBS is set due to
+ # an unfortunate upsteam change in their autoconf/configure:
+ # - qe-6.5/install/m4/x_ac_qe_blas.m4 only sets 'have_blas'
+ # but no 'have_mkl' if BLAS_LIBS is set (which seems to be o.k.)
+ # - however, qe-6.5/install/m4/x_ac_qe_fft.m4 in 6.5 unfortunately
+ # relies on x_ac_qe_blas.m4 to detect MKL and set 'have_mkl'
+ # - qe-5.4 up to 6.4.1 had a different logic and worked fine with
+ # BLAS_LIBS being set
+ # However, MKL is correctly picked up by qe-6.5 for BLAS and FFT if
+ # MKLROOT is set (which SPACK does automatically for ^mkl)
+ if not ('quantum-espresso@6.5' in spec and '^mkl' in spec):
+ options.append('BLAS_LIBS={0}'.format(lapack_blas.ld_flags))
if '+scalapack' in spec:
- scalapack_option = 'intel' if '^intel-mkl' in spec else 'yes'
+ scalapack_option = 'intel' if '^mkl' in spec else 'yes'
options.append('--with-scalapack={0}'.format(scalapack_option))
if '+elpa' in spec:
--
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