From 4c835ba5f26d203aa5af8e90b38b13971eeca85e Mon Sep 17 00:00:00 2001 From: Achim Gsell Date: Wed, 17 Nov 2021 18:13:11 +0100 Subject: [PATCH 1/3] qe: deprecated all modules build with openmpi 3 and older --- MPI/qe/files/variants | 2 ++ 1 file changed, 2 insertions(+) create mode 100644 MPI/qe/files/variants diff --git a/MPI/qe/files/variants b/MPI/qe/files/variants new file mode 100644 index 0000000..6e0614a --- /dev/null +++ b/MPI/qe/files/variants @@ -0,0 +1,2 @@ +qe/6.3 deprecated gcc/8.2.0 openmpi/3.1.1 b:cmake/3.9.6 +qe/6.5 unstable gcc/9.3.0 lapack/3.9.0 OpenBLAS/0.3.9 openmpi/4.0.4_slurm b:cmake/3.15.5 From 53644d2d04447c84fabe0ed7cda703e8a4962f77 Mon Sep 17 00:00:00 2001 From: Achim Gsell Date: Wed, 17 Nov 2021 18:14:18 +0100 Subject: [PATCH 2/3] qe: line-breaks added to whatis and help --- MPI/qe/modulefile | 9 ++++++--- 1 file changed, 6 insertions(+), 3 deletions(-) diff --git a/MPI/qe/modulefile b/MPI/qe/modulefile index a25ccda..0e02a57 100644 --- a/MPI/qe/modulefile +++ b/MPI/qe/modulefile @@ -1,9 +1,12 @@ #%Module1.0 -module-whatis "is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials." -module-url "https://www.quantum-espresso.org" +module-whatis "suite of codes for electronic-structure calculations and materials modeling" +module-url "https://www.quantum-espresso.org" module-license "See PREFIX/share/doc/COPYING" module-maintainer "Marc Caubet " module-help " -QUANTUM ESPRESSOR is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials. +QUANTUM ESPRESSOR is an integrated suite of Open-Source computer codes +for electronic-structure calculations and materials modeling at the +nanoscale. It is based on density-functional theory, plane waves, and +pseudopotentials. " From b3c3a318affe7f4d5ae4f2d1ab0556b142737284 Mon Sep 17 00:00:00 2001 From: Achim Gsell Date: Wed, 17 Nov 2021 18:15:05 +0100 Subject: [PATCH 3/3] qe: variants file moved --- MPI/qe/6/variants | 2 -- 1 file changed, 2 deletions(-) delete mode 100644 MPI/qe/6/variants diff --git a/MPI/qe/6/variants b/MPI/qe/6/variants deleted file mode 100644 index 15f24e1..0000000 --- a/MPI/qe/6/variants +++ /dev/null @@ -1,2 +0,0 @@ -qe/6.3 unstable gcc/8.2.0 openmpi/3.1.1 b:cmake/3.9.6 -qe/6.5 unstable gcc/9.3.0 lapack/3.9.0 OpenBLAS/0.3.9 openmpi/4.0.4_slurm b:cmake/3.15.5