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testsuite-parser.at@ 07a47e

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Last change on this file since 07a47e was 752bb4, checked in by Frederik Heber <heber@…>, 13 years ago

Added regression test Parser/Psi3.

this is heavily inspired from Parser/Mpqc.

Property mode set to 100644

File size: 2.4 KB

Rev	Line
[f2230e]	1	AT_BANNER([MoleCuilder - Parser])
	2
[e69c87]	3	# set MPQC basis, theory and maxiter
[963321a]	4	m4_include([Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters.at])
[e69c87]	5	m4_include([Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-basis.at])
	6	m4_include([Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-maxiterations.at])
	7	m4_include([Parser/Mpqc-SetParameters/testsuite-parser-mpqc-set-parameters-theory.at])
[f2230e]	8
	9	# parsing mpqc
[520f93]	10	m4_include([Parser/Mpqc/testsuite-parser-mpqc-empty.at])
	11	m4_include([Parser/Mpqc/testsuite-parser-mpqc-load.at])
	12	m4_include([Parser/Mpqc/testsuite-parser-mpqc-save.at])
[f2230e]	13
	14	# parsing pcp
[520f93]	15	m4_include([Parser/Pcp/testsuite-parser-pcp-empty.at])
	16	m4_include([Parser/Pcp/testsuite-parser-pcp-load.at])
[e69c87]	17	m4_include([Parser/Pcp/testsuite-parser-pcp-multiple-timesteps.at])
[520f93]	18	m4_include([Parser/Pcp/testsuite-parser-pcp-save.at])
[f2230e]	19
	20	# parsing pdb
[520f93]	21	m4_include([Parser/Pdb/testsuite-parser-pdb-empty.at])
	22	m4_include([Parser/Pdb/testsuite-parser-pdb-load.at])
[e69c87]	23	m4_include([Parser/Pdb/testsuite-parser-pdb-multiple-timesteps.at])
[520f93]	24	m4_include([Parser/Pdb/testsuite-parser-pdb-save.at])
[e69c87]	25	m4_include([Parser/Pdb/testsuite-parser-pdb-with-conects.at])
[5fa2ba]	26
[473237]	27	# bugfix checks
[8990879]	28	m4_include([Parser/Pdb/testsuite-parser-pdb-capital_letters_element.at])
[473237]	29	m4_include([Parser/Pdb/testsuite-parser-pdb-CONECTs_empty_space.at])
[5fa2ba]	30	m4_include([Parser/Pdb/testsuite-parser-pdb-load-various.at])
[f2230e]	31
[752bb4]	32	# parsing mpqc
	33	m4_include([Parser/Psi3/testsuite-parser-psi3-empty.at])
	34	m4_include([Parser/Psi3/testsuite-parser-psi3-load.at])
	35	m4_include([Parser/Psi3/testsuite-parser-psi3-save.at])
	36
[f2230e]	37	# parsing tremolo
[520f93]	38	m4_include([Parser/Tremolo/testsuite-parser-tremolo-empty.at])
	39	m4_include([Parser/Tremolo/testsuite-parser-tremolo-load.at])
	40	m4_include([Parser/Tremolo/testsuite-parser-tremolo-save.at])
[f2230e]	41
[4217e7]	42	# parsing tremolo with .potentials
	43	m4_include([Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials.at])
[520f93]	44	m4_include([Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-load.at])
	45	m4_include([Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-save.at])
[4217e7]	46
[81c980b]	47	# setting tremolo's atomdata line
	48	m4_include([Parser/Tremolo-SetAtomdata/testsuite-parser-tremolo-setatomdata.at])
	49
[f2230e]	50	# parsing xyz
[520f93]	51	m4_include([Parser/Xyz/testsuite-parser-xyz-empty.at])
	52	m4_include([Parser/Xyz/testsuite-parser-xyz-load.at])
[e69c87]	53	m4_include([Parser/Xyz/testsuite-parser-xyz-multiple-timesteps.at])
[520f93]	54	m4_include([Parser/Xyz/testsuite-parser-xyz-save.at])
[f2230e]	55

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