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authorYuri Victorovich <yuri@FreeBSD.org>2024-03-16 00:40:45 -0700
committerYuri Victorovich <yuri@FreeBSD.org>2024-03-16 01:05:35 -0700
commitd9c009973f61a03688f1436c37d61b30f0971f00 (patch)
tree16ee25cb8dc7a213cc1f01ee82cd05a70a4b2a85 /science/quantum-espresso/files/patch-environment__variables
parentnet/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__variables27
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)