Candidate_v1.6.1
ChemicalSpaceEvaluator
PythonUI_with_named_parameters
TremoloParser_IncreasedPrecision
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Last change
on this file since e7ad08 was e7ad08, checked in by Frederik Heber <frederik.heber@…>, 7 years ago |
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Python interface now converts dashes in tokens to underscores, store-session used keyword arguments.
- MoleCuilder's python functions (i.e. commands) typically have quite a number
of arguments and therefore can be easily confused. We circumvent this by
using keyword (or named) arguments that are also independent of position.
Moreover, in that case only the non-default arguments need to be given.
- TESTS: Marked failing python tests as XFAIL for the moment.
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-
Property mode
set to
100644
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File size:
1.4 KB
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| 1 | #
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| 2 | # MoleCuilder - creates and alters molecular systems
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| 3 | # Copyright (C) 2015 Frederik Heber
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| 4 | #
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| 5 | # This program is free software: you can redistribute it and/or modify
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| 6 | # it under the terms of the GNU General Public License as published by
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| 7 | # the Free Software Foundation, either version 3 of the License, or
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| 8 | # (at your option) any later version.
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| 9 | #
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| 10 | # This program is distributed in the hope that it will be useful,
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| 11 | # but WITHOUT ANY WARRANTY; without even the implied warranty of
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| 12 | # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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| 13 | # GNU General Public License for more details.
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| 14 | #
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| 15 | # You should have received a copy of the GNU General Public License
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| 16 | # along with this program. If not, see <http://www.gnu.org/licenses/>.
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| 17 | #
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| 18 | ### dry run
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| 19 |
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| 20 | AT_SETUP([Standard Options - dry run and store session])
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| 21 | AT_KEYWORDS([options dry-run no-dry-run store-session])
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| 22 | AT_SKIP_IF([../../molecuilder --help store-session; if test $? -eq 5; then /bin/true; else /bin/false; fi])
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| 23 | AT_XFAIL_IF([/bin/true])
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| 24 |
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| 25 | # sample session
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| 26 | file="session.py"
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| 27 | AT_CHECK([../../molecuilder --dry-run --input hydrogen.xyz --add-atom 1 --domain-position "0,0,0" --select-all-atoms --translate-atoms --position "5,5,5" --no-dry-run --store-session $file --session-type python], 0, [ignore], [ignore])
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| 28 | AT_CHECK([test -f $file], 0, [ignore], [ignore])
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| 29 | AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Options/DryRun/post/$file], 0, [ignore], [ignore])
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| 30 |
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| 31 | AT_CLEANUP
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