quack/test/run_test.sh

mirror of https://github.com/pfloos/quack synced 2025-01-06 19:33:11 +01:00
#! /bin/bash

cp ./methods.test ../input/methods
cp ./options.test ../input/options
cd ..
python3 PyDuck.py -x He -b 6-31g -m 1
cp input/methods.default input/methods
cp input/options.default input/options
script test 2023-11-11 21:35:55 +01:00			`#! /bin/bash`

			`cp ./methods.test ../input/methods`
			`cp ./options.test ../input/options`
			`cd ..`
OK with tests for now 2023-11-13 18:43:43 +01:00			`python3 PyDuck.py -x He -b 6-31g -m 1`
introduce default methods and options 2023-11-14 14:37:17 +01:00			`cp input/methods.default input/methods`
			`cp input/options.default input/options`