Changeset 94ca12
- Timestamp:
- Oct 19, 2008, 1:56:29 PM (17 years ago)
- Children:
- d635bda
- Parents:
- b4c71a
- Location:
- util/src
- Files:
-
- 4 edited
-
AdaptiveANOVA.sh.in (modified) (1 diff)
-
CalculateDensity.sh.in (modified) (1 diff)
-
CalculateMass.sh.in (modified) (1 diff)
-
CreateFromXYZ.sh.in (modified) (1 diff)
Legend:
- Unmodified
- Added
- Removed
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util/src/AdaptiveANOVA.sh.in
rb4c71a r94ca12 3 3 # Performs an adaptive simulation with molecuilder 4 4 5 exec_prefix= "/mount/bespin/heber/workspace/ESPACK/bin/"5 exec_prefix=@prefix@ 6 6 MOLECUILDER="$exec_prefix/molecuilder" 7 7 JOINER="$exec_prefix/joiner" -
util/src/CalculateDensity.sh.in
rb4c71a r94ca12 3 3 # calculates the density of a molecule contained in a espack config file 4 4 5 MOLECUILDER=" /home/heber/workspace/ESPACK/bin/molecuilder"5 MOLECUILDER="@bindir@/molecuilder" 6 6 7 7 if [ -z $1 ]; then -
util/src/CalculateMass.sh.in
rb4c71a r94ca12 3 3 # calculates mass of a molecule in a XYZ file 4 4 5 ELEMENTSDB=" /home/heber/workspace/ESPACK/bin/elements.db"5 ELEMENTSDB="@bindir@/elements.db" 6 6 7 7 if [ -z "$1" ]; then -
util/src/CreateFromXYZ.sh.in
rb4c71a r94ca12 11 11 exec_prefix=@prefix@ 12 12 molecuilder=@bindir@ 13 pseudopot="${exec_prefix}/ defaults/pseudopot"13 pseudopot="${exec_prefix}/../pcp/pseudopot" 14 14 15 15 echo "Target dir is ${pfad}, using xyz file ${mol}."
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