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testsuite-parser.at@ 2db053

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Last change on this file since 2db053 was 259887, checked in by Frederik Heber <heber@…>, 13 years ago

FIX: XyzParser stumbled over empty comment line.

FormatParser< xyz >::load() used operator>> and ws but this skips over the newline characters if only whitespace follows. Now we use getline.
added regression test part on the issue to Parser/Xyz/...load-various.
This [closes #181].

Property mode set to 100644

File size: 3.0 KB

Rev	Line
[f2230e]	1	AT_BANNER([MoleCuilder - Parser])
	2
	3
	4	# parsing mpqc
[520f93]	5	m4_include([Parser/Mpqc/testsuite-parser-mpqc-empty.at])
	6	m4_include([Parser/Mpqc/testsuite-parser-mpqc-load.at])
[c0e28c]	7	m4_include([Parser/Mpqc/testsuite-parser-mpqc-load-multiply.at])
[520f93]	8	m4_include([Parser/Mpqc/testsuite-parser-mpqc-save.at])
[f2230e]	9
[41d023]	10	# set mpqc basis, theory and maxiter
	11	m4_include([Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc.at])
	12	m4_include([Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-basis.at])
	13	m4_include([Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-maxiterations.at])
	14	m4_include([Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-theory.at])
	15
[f2230e]	16	# parsing pcp
[520f93]	17	m4_include([Parser/Pcp/testsuite-parser-pcp-empty.at])
	18	m4_include([Parser/Pcp/testsuite-parser-pcp-load.at])
[c0e28c]	19	m4_include([Parser/Pcp/testsuite-parser-pcp-load-multiply.at])
[e69c87]	20	m4_include([Parser/Pcp/testsuite-parser-pcp-multiple-timesteps.at])
[520f93]	21	m4_include([Parser/Pcp/testsuite-parser-pcp-save.at])
[f2230e]	22
	23	# parsing pdb
[520f93]	24	m4_include([Parser/Pdb/testsuite-parser-pdb-empty.at])
	25	m4_include([Parser/Pdb/testsuite-parser-pdb-load.at])
[c0e28c]	26	m4_include([Parser/Pdb/testsuite-parser-pdb-load-multiply.at])
[e69c87]	27	m4_include([Parser/Pdb/testsuite-parser-pdb-multiple-timesteps.at])
[520f93]	28	m4_include([Parser/Pdb/testsuite-parser-pdb-save.at])
[e69c87]	29	m4_include([Parser/Pdb/testsuite-parser-pdb-with-conects.at])
[5fa2ba]	30
[41d023]	31	# set psi3 wavefunction
[13510b]	32	m4_include([Parser/SetParameters/Psi3/testsuite-parser-set-parameters-psi3-reference.at])
[41d023]	33	m4_include([Parser/SetParameters/Psi3/testsuite-parser-set-parameters-psi3-wavefunction.at])
	34
[473237]	35	# bugfix checks
[8990879]	36	m4_include([Parser/Pdb/testsuite-parser-pdb-capital_letters_element.at])
[473237]	37	m4_include([Parser/Pdb/testsuite-parser-pdb-CONECTs_empty_space.at])
[5fa2ba]	38	m4_include([Parser/Pdb/testsuite-parser-pdb-load-various.at])
[f2230e]	39
[c0e28c]	40	# parsing psi3
[752bb4]	41	m4_include([Parser/Psi3/testsuite-parser-psi3-empty.at])
	42	m4_include([Parser/Psi3/testsuite-parser-psi3-load.at])
[c0e28c]	43	m4_include([Parser/Psi3/testsuite-parser-psi3-load-multiply.at])
[752bb4]	44	m4_include([Parser/Psi3/testsuite-parser-psi3-save.at])
	45
[f2230e]	46	# parsing tremolo
[520f93]	47	m4_include([Parser/Tremolo/testsuite-parser-tremolo-empty.at])
	48	m4_include([Parser/Tremolo/testsuite-parser-tremolo-load.at])
[c0e28c]	49	m4_include([Parser/Tremolo/testsuite-parser-tremolo-load-multiply.at])
[520f93]	50	m4_include([Parser/Tremolo/testsuite-parser-tremolo-save.at])
[f2230e]	51
[4217e7]	52	# parsing tremolo with .potentials
	53	m4_include([Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials.at])
[520f93]	54	m4_include([Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-load.at])
	55	m4_include([Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-save.at])
[4217e7]	56
[81c980b]	57	# setting tremolo's atomdata line
	58	m4_include([Parser/Tremolo-SetAtomdata/testsuite-parser-tremolo-setatomdata.at])
	59
[f2230e]	60	# parsing xyz
[520f93]	61	m4_include([Parser/Xyz/testsuite-parser-xyz-empty.at])
	62	m4_include([Parser/Xyz/testsuite-parser-xyz-load.at])
[c0e28c]	63	m4_include([Parser/Xyz/testsuite-parser-xyz-load-multiply.at])
[259887]	64	m4_include([Parser/Xyz/testsuite-parser-xyz-load-various.at])
[e69c87]	65	m4_include([Parser/Xyz/testsuite-parser-xyz-multiple-timesteps.at])
[520f93]	66	m4_include([Parser/Xyz/testsuite-parser-xyz-save.at])
[f2230e]	67

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