diff options
| author | Yuri Victorovich <yuri@FreeBSD.org> | 2024-03-16 00:40:45 -0700 |
|---|---|---|
| committer | Yuri Victorovich <yuri@FreeBSD.org> | 2024-03-16 01:05:35 -0700 |
| commit | d9c009973f61a03688f1436c37d61b30f0971f00 (patch) | |
| tree | 16ee25cb8dc7a213cc1f01ee82cd05a70a4b2a85 /science/quantum-espresso/files/patch-environment__variables | |
| parent | net/libvncserver: Revert fix with ssl from ports (diff) | |
science/quantum-espresso: update 6.7.0 → 7.3.1
Diffstat (limited to 'science/quantum-espresso/files/patch-environment__variables')
| -rw-r--r-- | science/quantum-espresso/files/patch-environment__variables | 27 |
1 files changed, 10 insertions, 17 deletions
diff --git a/science/quantum-espresso/files/patch-environment__variables b/science/quantum-espresso/files/patch-environment__variables index ef6a6e1fac27..afa3ad0d0e6d 100644 --- a/science/quantum-espresso/files/patch-environment__variables +++ b/science/quantum-espresso/files/patch-environment__variables @@ -1,38 +1,31 @@ ---- environment_variables.orig 2018-07-04 09:14:20 UTC +--- environment_variables.orig 2024-02-29 10:18:05 UTC +++ environment_variables -@@ -17,11 +17,14 @@ export LC_ALL - - # The following should be good for most cases +@@ -66,12 +66,16 @@ + # For this reason, a plain "diff" of your results against the reference + # data may not work and human inspection of the results may be needed. -PREFIX=`cd ../../.. ; pwd` +if [ -z "$PREFIX" ]; then + echo "Please set the PREFIX environment variable" + exit 1 +fi + # $PREFIX is the root of the Quantum ESPRESSO source tree. BIN_DIR=$PREFIX/bin -PSEUDO_DIR=$PREFIX/pseudo +PSEUDO_DIR=$PREFIX/share/quantum-espresso/pseudo ++ESPRESSO_PSEUDO=/tmp # Beware: everything in $TMP_DIR will be destroyed ! -TMP_DIR=$PREFIX/tempdir +TMP_DIR=/tmp - # There should be no need to change anything below this line - -@@ -57,7 +60,7 @@ fi - # parallelism, do not run on too many processors - PARA_PREFIX=" " --PARA_PREFIX="mpirun -np 4" -+#PARA_PREFIX="mpirun -np 4" - # - # available flags: - # -ni n number of images (or -nimage) -@@ -68,7 +71,7 @@ PARA_PREFIX="mpirun -np 4" + # PARA_PREFIX="mpirun -np 4" +@@ -85,7 +89,7 @@ PARA_PREFIX=" " # -nd n number of processors for linear algebra # (or -ndiag, -northo) - # + -PARA_POSTFIX=" -nk 1 -nd 1 -nb 1 -nt 1 " +#PARA_POSTFIX=" -nk 1 -nd 1 -nb 1 -nt 1 " - # + # The following variables are used for image parallelization of PHonon # (see example in PHonon/examples/Image_example) |