- Timestamp:
- Oct 30, 2008, 1:19:27 AM (17 years ago)
- Children:
- b7fafb
- Parents:
- 4a7a5c
- 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
-
util/src/AdaptiveANOVA.sh.in
r4a7a5c r5db625 3 3 # Performs an adaptive simulation with molecuilder 4 4 5 exec_prefix= @prefix@5 exec_prefix="/mount/bespin/heber/workspace/ESPACK/bin/" 6 6 MOLECUILDER="$exec_prefix/molecuilder" 7 7 JOINER="$exec_prefix/joiner" -
util/src/CalculateDensity.sh.in
r4a7a5c r5db625 3 3 # calculates the density of a molecule contained in a espack config file 4 4 5 MOLECUILDER=" @bindir@/molecuilder"5 MOLECUILDER="/home/heber/workspace/ESPACK/bin/molecuilder" 6 6 7 7 if [ -z $1 ]; then -
util/src/CalculateMass.sh.in
r4a7a5c r5db625 3 3 # calculates mass of a molecule in a XYZ file 4 4 5 ELEMENTSDB=" @bindir@/elements.db"5 ELEMENTSDB="/home/heber/workspace/ESPACK/bin/elements.db" 6 6 7 7 if [ -z "$1" ]; then -
util/src/CreateFromXYZ.sh.in
r4a7a5c r5db625 11 11 exec_prefix=@prefix@ 12 12 molecuilder=@bindir@ 13 pseudopot="${exec_prefix}/ ../pcp/pseudopot"13 pseudopot="${exec_prefix}/defaults/pseudopot" 14 14 15 15 echo "Target dir is ${pfad}, using xyz file ${mol}."
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