diff --git a/legacy/experiments/salmon/openmp/ramble.yaml b/legacy/experiments/salmon/openmp/ramble.yaml index 9e63778c0..a017e6008 100644 --- a/legacy/experiments/salmon/openmp/ramble.yaml +++ b/legacy/experiments/salmon/openmp/ramble.yaml @@ -66,8 +66,8 @@ ramble: software: packages: salmon-tddft: - pkg_spec: salmon-tddft@2.0.2 - compiler: default-compiler + pkg_spec: salmon-tddft@2.0.0 + compiler: compiler-gfortran cmake: pkg_spec: cmake compiler: default-compiler diff --git a/legacy/systems/LLNL-Dane-DELL-sapphirerapids-OmniPath/software.yaml b/legacy/systems/LLNL-Dane-DELL-sapphirerapids-OmniPath/software.yaml index e674da4c5..0d0f0c5f3 100644 --- a/legacy/systems/LLNL-Dane-DELL-sapphirerapids-OmniPath/software.yaml +++ b/legacy/systems/LLNL-Dane-DELL-sapphirerapids-OmniPath/software.yaml @@ -25,3 +25,5 @@ software: pkg_spec: mvapich2@2.3.7-gcc1211 mpi-intel: pkg_spec: mvapich2@2.3.7-intel202160classic + compiler-gfortran: + pkg_spec: intel@2021.6.0-classic diff --git a/repo/salmon-tddft/application.py b/repo/salmon-tddft/application.py index 5bd71693f..0012d0372 100644 --- a/repo/salmon-tddft/application.py +++ b/repo/salmon-tddft/application.py @@ -20,8 +20,8 @@ class SalmonTddft(SpackApplication): executable('link-restart', 'ln -s -T {restart_data} restart', use_mpi=False) - executable('execute', '-stdin {input_data} ' + - 'salmon' , use_mpi=True) + executable('execute', 'salmon ' + + '{input_data}' , use_mpi=True) input_file('salmon-v2_gs', url='http://salmon-tddft.jp/download/SALMON-v.2.2.0.tar.gz', md5='d71436df3a1ad507f665abb8453eee15',