| 1 | #
|
|---|
| 2 | # MoleCuilder - creates and alters molecular systems
|
|---|
| 3 | # Copyright (C) 2008-2012 University of Bonn
|
|---|
| 4 | #
|
|---|
| 5 | # This program is free software: you can redistribute it and/or modify
|
|---|
| 6 | # it under the terms of the GNU General Public License as published by
|
|---|
| 7 | # the Free Software Foundation, either version 3 of the License, or
|
|---|
| 8 | # (at your option) any later version.
|
|---|
| 9 | #
|
|---|
| 10 | # This program is distributed in the hope that it will be useful,
|
|---|
| 11 | # but WITHOUT ANY WARRANTY; without even the implied warranty of
|
|---|
| 12 | # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
|
|---|
| 13 | # GNU General Public License for more details.
|
|---|
| 14 | #
|
|---|
| 15 | # You should have received a copy of the GNU General Public License
|
|---|
| 16 | # along with this program. If not, see <http://www.gnu.org/licenses/>.
|
|---|
| 17 | #
|
|---|
| 18 | ### MPQC basis
|
|---|
| 19 |
|
|---|
| 20 | AT_SETUP([Parser - MPQC - set basis])
|
|---|
| 21 | AT_KEYWORDS([options mpqc set-mpqc-parameters basis])
|
|---|
| 22 |
|
|---|
| 23 | AT_CHECK([../../molecuilder --dry-run -i test.conf -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/pre/test.xyz -v 1 --set-parser-parameters "mpqc" --parser-parameters "basis=4-31G" --no-dry-run --store-session session-parser-set-parameters-mpqc-basis.py --session-type python], 0, [stdout], [ignore])
|
|---|
| 24 | AT_CHECK([grep -v "Command.*DryRun" session-parser-set-parameters-mpqc-basis.py >session-parser-set-parameters-mpqc-basis_new.py], 0, [ignore], [ignore])
|
|---|
| 25 | AT_CHECK([../../molecuilderguitest session-parser-set-parameters-mpqc-basis_new.py], 0, [stdout], [ignore])
|
|---|
| 26 | AT_CHECK([fgrep "name = \"4-31G\"" test.in], 0, [ignore], [ignore])
|
|---|
| 27 |
|
|---|
| 28 | AT_CLEANUP
|
|---|
| 29 |
|
|---|
| 30 |
|
|---|
| 31 | AT_SETUP([Parser - MPQC - set basis with Undo])
|
|---|
| 32 | AT_KEYWORDS([options mpqc set-mpqc-parameters basis undo])
|
|---|
| 33 |
|
|---|
| 34 | AT_CHECK([../../molecuilder --dry-run -i test.conf -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/pre/test.xyz -v 1 --set-parser-parameters "mpqc" --parser-parameters "basis=4-31G" --undo --no-dry-run --store-session session-parser-set-parameters-mpqc-basis.py --session-type python], 0, [stdout], [ignore])
|
|---|
| 35 | AT_CHECK([grep -v "Command.*DryRun" session-parser-set-parameters-mpqc-basis.py >session-parser-set-parameters-mpqc-basis_new.py], 0, [ignore], [ignore])
|
|---|
| 36 | AT_CHECK([../../molecuilderguitest session-parser-set-parameters-mpqc-basis_new.py], 0, [stdout], [ignore])
|
|---|
| 37 | AT_CHECK([fgrep "name = \"3-21G\"" test.in], 0, [ignore], [ignore])
|
|---|
| 38 |
|
|---|
| 39 | AT_CLEANUP
|
|---|
| 40 |
|
|---|
| 41 |
|
|---|
| 42 | AT_SETUP([Parser - MPQC - set basis with Redo])
|
|---|
| 43 | AT_KEYWORDS([options mpqc set-mpqc-parameters basis redo])
|
|---|
| 44 |
|
|---|
| 45 | AT_CHECK([../../molecuilder --dry-run -i test.conf -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/SetParameters/Mpqc/pre/test.xyz -v 1 --set-parser-parameters "mpqc" --parser-parameters "basis=4-31G" --undo --redo --no-dry-run --store-session session-parser-set-parameters-mpqc-basis.py --session-type python], 0, [stdout], [ignore])
|
|---|
| 46 | AT_CHECK([grep -v "Command.*DryRun" session-parser-set-parameters-mpqc-basis.py >session-parser-set-parameters-mpqc-basis_new.py], 0, [ignore], [ignore])
|
|---|
| 47 | AT_CHECK([../../molecuilderguitest session-parser-set-parameters-mpqc-basis_new.py], 0, [stdout], [ignore])
|
|---|
| 48 | AT_CHECK([fgrep "name = \"4-31G\"" test.in], 0, [ignore], [ignore])
|
|---|
| 49 |
|
|---|
| 50 | AT_CLEANUP
|
|---|
