mirror of
https://github.com/pfloos/quack
synced 2024-12-22 20:34:46 +01:00
19 lines
286 B
Plaintext
19 lines
286 B
Plaintext
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#! /bin/bash
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set -e
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if [ $# -ne 2 ]
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then
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echo "You need two arguments [Molecule] [Basis] !!"
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fi
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if [ $# = 2 ]
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then
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cp examples/molecule."$1" input/molecule
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cp examples/basis."$1"."$2" input/basis
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cp examples/basis."$1"."$2" input/weight
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./bin/IntPak
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./bin/xcDFT
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fi
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