| [6253ed] | 1 | #
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| 2 | # MoleCuilder - creates and alters molecular systems
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| 3 | # Copyright (C) 2008-2012 University of Bonn
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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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| [f2230e] | 18 | AT_BANNER([MoleCuilder - Parser])
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| 19 |
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| 20 |
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| 21 | # parsing mpqc
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| [520f93] | 22 | m4_include([Parser/Mpqc/testsuite-parser-mpqc-empty.at])
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| 23 | m4_include([Parser/Mpqc/testsuite-parser-mpqc-load.at])
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| [c0e28c] | 24 | m4_include([Parser/Mpqc/testsuite-parser-mpqc-load-multiply.at])
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| [520f93] | 25 | m4_include([Parser/Mpqc/testsuite-parser-mpqc-save.at])
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| [f2230e] | 26 |
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| [41d023] | 27 | # set mpqc basis, theory and maxiter
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| 28 | m4_include([Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc.at])
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| [770ec6] | 29 | m4_include([Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-none.at])
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| [41d023] | 30 | m4_include([Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-basis.at])
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| 31 | m4_include([Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-maxiterations.at])
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| 32 | m4_include([Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-theory.at])
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| 33 |
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| [f2230e] | 34 | # parsing pcp
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| [520f93] | 35 | m4_include([Parser/Pcp/testsuite-parser-pcp-empty.at])
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| 36 | m4_include([Parser/Pcp/testsuite-parser-pcp-load.at])
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| [c0e28c] | 37 | m4_include([Parser/Pcp/testsuite-parser-pcp-load-multiply.at])
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| [e69c87] | 38 | m4_include([Parser/Pcp/testsuite-parser-pcp-multiple-timesteps.at])
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| [520f93] | 39 | m4_include([Parser/Pcp/testsuite-parser-pcp-save.at])
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| [f2230e] | 40 |
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| 41 | # parsing pdb
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| [520f93] | 42 | m4_include([Parser/Pdb/testsuite-parser-pdb-empty.at])
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| 43 | m4_include([Parser/Pdb/testsuite-parser-pdb-load.at])
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| [c0e28c] | 44 | m4_include([Parser/Pdb/testsuite-parser-pdb-load-multiply.at])
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| [e69c87] | 45 | m4_include([Parser/Pdb/testsuite-parser-pdb-multiple-timesteps.at])
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| [520f93] | 46 | m4_include([Parser/Pdb/testsuite-parser-pdb-save.at])
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| [e69c87] | 47 | m4_include([Parser/Pdb/testsuite-parser-pdb-with-conects.at])
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| [5fa2ba] | 48 |
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| [41d023] | 49 | # set psi3 wavefunction
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| [13510b] | 50 | m4_include([Parser/SetParameters/Psi3/testsuite-parser-set-parameters-psi3-reference.at])
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| [41d023] | 51 | m4_include([Parser/SetParameters/Psi3/testsuite-parser-set-parameters-psi3-wavefunction.at])
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| 52 |
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| [473237] | 53 | # bugfix checks
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| [8990879] | 54 | m4_include([Parser/Pdb/testsuite-parser-pdb-capital_letters_element.at])
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| [473237] | 55 | m4_include([Parser/Pdb/testsuite-parser-pdb-CONECTs_empty_space.at])
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| [5fa2ba] | 56 | m4_include([Parser/Pdb/testsuite-parser-pdb-load-various.at])
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| [f2230e] | 57 |
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| [c0e28c] | 58 | # parsing psi3
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| [752bb4] | 59 | m4_include([Parser/Psi3/testsuite-parser-psi3-empty.at])
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| 60 | m4_include([Parser/Psi3/testsuite-parser-psi3-load.at])
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| [c0e28c] | 61 | m4_include([Parser/Psi3/testsuite-parser-psi3-load-multiply.at])
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| [752bb4] | 62 | m4_include([Parser/Psi3/testsuite-parser-psi3-save.at])
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| 63 |
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| [f2230e] | 64 | # parsing tremolo
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| [520f93] | 65 | m4_include([Parser/Tremolo/testsuite-parser-tremolo-empty.at])
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| [05e2ed] | 66 | m4_include([Parser/Tremolo/testsuite-parser-tremolo-improper.at])
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| [520f93] | 67 | m4_include([Parser/Tremolo/testsuite-parser-tremolo-load.at])
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| [c0e28c] | 68 | m4_include([Parser/Tremolo/testsuite-parser-tremolo-load-multiply.at])
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| [520f93] | 69 | m4_include([Parser/Tremolo/testsuite-parser-tremolo-save.at])
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| [5b0581] | 70 | m4_include([Parser/Tremolo/testsuite-parser-tremolo-save-unique_usedfields.at])
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| [f2230e] | 71 |
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| [4217e7] | 72 | # parsing tremolo with .potentials
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| [520f93] | 73 | m4_include([Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-load.at])
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| 74 | m4_include([Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-save.at])
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| [4217e7] | 75 |
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| [81c980b] | 76 | # setting tremolo's atomdata line
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| 77 | m4_include([Parser/Tremolo-SetAtomdata/testsuite-parser-tremolo-setatomdata.at])
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| [ca331c] | 78 | m4_include([Parser/Tremolo-SetAtomdata/testsuite-parser-tremolo-resetatomdata.at])
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| [81c980b] | 79 |
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| [531f27] | 80 | # writing and exttypes file
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| 81 | m4_include([Parser/Tremolo-Exttypes/testsuite-parser-tremolo-save-selected-atoms-as-exttypes.at])
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| 82 |
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| [f2230e] | 83 | # parsing xyz
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| [520f93] | 84 | m4_include([Parser/Xyz/testsuite-parser-xyz-empty.at])
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| 85 | m4_include([Parser/Xyz/testsuite-parser-xyz-load.at])
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| [c0e28c] | 86 | m4_include([Parser/Xyz/testsuite-parser-xyz-load-multiply.at])
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| [259887] | 87 | m4_include([Parser/Xyz/testsuite-parser-xyz-load-various.at])
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| [e69c87] | 88 | m4_include([Parser/Xyz/testsuite-parser-xyz-multiple-timesteps.at])
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| [520f93] | 89 | m4_include([Parser/Xyz/testsuite-parser-xyz-save.at])
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| [f2230e] | 90 |
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