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Add additional tests
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@awvwgk
awvwgk committed Jul 26, 2022
1 parent 6d716e9 commit 250e64a
Showing 1 changed file with 297 additions and 1 deletion.
298 changes: 297 additions & 1 deletion test/test_read_cjson.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -39,9 +39,14 @@ subroutine collect_read_cjson(testsuite)
testsuite = [ &
& new_unittest("valid1-cjson", test_valid1_cjson, should_fail=.not.with_json), &
& new_unittest("valid2-cjson", test_valid2_cjson, should_fail=.not.with_json), &
& new_unittest("valid3-cjson", test_valid3_cjson, should_fail=.not.with_json), &
& new_unittest("valid4-cjson", test_valid3_cjson, should_fail=.not.with_json), &
& new_unittest("invalid1-cjson", test_invalid1_cjson, should_fail=.true.), &
& new_unittest("invalid2-cjson", test_invalid2_cjson, should_fail=.true.), &
& new_unittest("invalid3-cjson", test_invalid3_cjson, should_fail=.true.) &
& new_unittest("invalid3-cjson", test_invalid3_cjson, should_fail=.true.), &
& new_unittest("invalid4-cjson", test_invalid4_cjson, should_fail=.true.), &
& new_unittest("invalid5-cjson", test_invalid5_cjson, should_fail=.true.), &
& new_unittest("invalid6-cjson", test_invalid6_cjson, should_fail=.true.) &
& ]

end subroutine collect_read_cjson
Expand Down Expand Up @@ -169,6 +174,170 @@ subroutine test_valid2_cjson(error)
end subroutine test_valid2_cjson


subroutine test_valid3_cjson(error)

!> Error handling
type(error_type), allocatable, intent(out) :: error

type(structure_type) :: struc
integer :: unit

open(status='scratch', newunit=unit)
write(unit, '(a)') &
'{', &
' "chemical json": 0,', &
' "name": "ethane",', &
' "inchi": "1/C2H6/c1-2/h1-2H3",', &
' "formula": "C 2 H 6",', &
' "atoms": {', &
' "elements": {', &
' "number": [ 1, 6, 1, 1, 6, 1, 1, 1 ]', &
' },', &
' "coords": {', &
' "3d": [ 1.185080, -0.003838, 0.987524,', &
' 0.751621, -0.022441, -0.020839,', &
' 1.166929, 0.833015, -0.569312,', &
' 1.115519, -0.932892, -0.514525,', &
' -0.751587, 0.022496, 0.020891,', &
' -1.166882, -0.833372, 0.568699,', &
' -1.115691, 0.932608, 0.515082,', &
' -1.184988, 0.004424, -0.987522 ]', &
' }', &
' },', &
' "bonds": {', &
' "connections": {', &
' "index": [ 0, 1,', &
' 1, 2,', &
' 1, 3,', &
' 1, 4,', &
' 4, 5,', &
' 4, 6,', &
' 4, 7 ]', &
' }', &
' },', &
' "properties": {', &
' "molecular mass": 30.0690,', &
' "melting point": -172,', &
' "boiling point": -88', &
' }', &
'}'
rewind(unit)

call read_cjson(struc, unit, error)
close(unit)
if (allocated(error)) return

call check(error, allocated(struc%comment), "Comment line should be preserved")
if (allocated(error)) return
call check(error, struc%comment, "ethane")
if (allocated(error)) return
call check(error, struc%nat, 8, "Number of atoms does not match")
if (allocated(error)) return
call check(error, struc%nid, 2, "Number of species does not match")
if (allocated(error)) return
call check(error, struc%nbd, 7, "Number of bonds does not match")
if (allocated(error)) return

end subroutine test_valid3_cjson


subroutine test_valid4_cjson(error)

!> Error handling
type(error_type), allocatable, intent(out) :: error

type(structure_type) :: struc
integer :: unit

open(status='scratch', newunit=unit)
write(unit, '(a)') &
'{', &
' "chemical json": 1,', &
' "atoms": {', &
' "elements": {', &
' "number": [', &
' 6, 7, 6, 7, 6, 6, 6, 8, 7, 6, 8, 7, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1', &
' ]', &
' },', &
' "coords": {', &
' "3d": [', &
' 1.0731997649702911E+00, 4.8899989290949721E-02, -7.5699983421776973E-02,', &
' 2.5136994495022558E+00, 1.2599997240612813E-02, -7.5799983399877077E-02,', &
' 3.3519992659154081E+00, 1.0958997599990143E+00, -7.5299983509376570E-02,', &
' 4.6189989884436962E+00, 7.3029984006504256E-01, -7.5499983465576764E-02,', &
' 4.5790989971817559E+00, -6.3139986172404194E-01, -7.5299983509376570E-02,', &
' 3.3012992770186567E+00, -1.1025997585317211E+00, -7.5199983531276451E-02,', &
' 2.9806993472297307E+00, -2.4868994553714288E+00, -7.3799983837875047E-02,', &
' 1.8252996002611557E+00, -2.9003993648153492E+00, -7.5799983399877077E-02,', &
' 4.1143990989505834E+00, -3.3042992763616597E+00, -6.9399984801470568E-02,', &
' 5.4516988060832432E+00, -2.8561993744951040E+00, -7.2399984144473614E-02,', &
' 6.3892986007497967E+00, -3.6596991985294207E+00, -7.2299984166373524E-02,', &
' 5.6623987599401575E+00, -1.4767996765823013E+00, -7.4899983596976152E-02,', &
' 7.0094984649266268E+00, -9.3649979490745228E-01, -7.5199983531276451E-02,', &
' 3.9205991413925863E+00, -4.7408989617477202E+00, -6.1599986509662634E-02,', &
' 7.3399983925474632E-01, 1.0878997617510062E+00, -7.4999983575076257E-02,', &
' 7.1239984398512435E-01, -4.5699989991746470E-01, 8.2339981967623732E-01,', &
' 7.1239984398512435E-01, -4.5579990018026340E-01, -9.7549978636649193E-01,', &
' 2.9929993445360430E+00, 2.1175995362477531E+00, -7.4799983618876062E-02,', &
' 7.7652982994071955E+00, -1.7262996219420552E+00, -7.5899983377977168E-02,', &
' 7.1485984344638682E+00, -3.2179992952612718E-01, 8.1969982048653345E-01,', &
' 7.1479984345952676E+00, -3.2079992974512617E-01, -9.6949978768048573E-01,', &
' 2.8649993725679135E+00, -5.0231988999243073E+00, -5.8299987232359275E-02,', &
' 4.4022990359007768E+00, -5.1591988701404459E+00, 8.2839981858124223E-01,', &
' 4.4001990363606742E+00, -5.1692988679285561E+00, -9.4779979243276369E-01', &
' ]', &
' }', &
' },', &
' "bonds": {', &
' "connections": {', &
' "index": [', &
' 0, 1,', &
' 1, 2,', &
' 2, 3,', &
' 3, 4,', &
' 1, 5,', &
' 4, 5,', &
' 5, 6,', &
' 6, 7,', &
' 6, 8,', &
' 8, 9,', &
' 9, 10,', &
' 4, 11,', &
' 9, 11,', &
' 11, 12,', &
' 8, 13,', &
' 0, 14,', &
' 0, 15,', &
' 0, 16,', &
' 2, 17,', &
' 12, 18,', &
' 12, 19,', &
' 12, 20,', &
' 13, 21,', &
' 13, 22,', &
' 13, 23', &
' ]', &
' },', &
' "order": [', &
' 1, 4, 4, 4, 1, 4, 1, 2, 1, 1, 2, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1', &
' ]', &
' }', &
'}'
rewind(unit)

call read_cjson(struc, unit, error)
close(unit)
if (allocated(error)) return
call check(error, struc%nat, 24, "Number of atoms does not match")
if (allocated(error)) return
call check(error, struc%nid, 4, "Number of species does not match")
if (allocated(error)) return
call check(error, struc%nbd, 23, "Number of bonds does not match")
if (allocated(error)) return

end subroutine test_valid4_cjson


subroutine test_invalid1_cjson(error)

!> Error handling
Expand Down Expand Up @@ -273,4 +442,131 @@ subroutine test_invalid3_cjson(error)
end subroutine test_invalid3_cjson


subroutine test_invalid4_cjson(error)

!> Error handling
type(error_type), allocatable, intent(out) :: error

type(structure_type) :: struc
integer :: unit

open(status='scratch', newunit=unit)
write(unit, '(a)') &
'{', &
' "atoms": {', &
' "elements": {', &
' "number": [ 1, 6, 1, 1, 6, 1, 1, 1 ]', &
' },', &
' "coords": {', &
' "3d": [ 1.185080, -0.003838, 0.987524,', &
' 0.751621, -0.022441, -0.020839,', &
' 1.166929, 0.833015, -0.569312,', &
' 1.115519, -0.932892, -0.514525,', &
' -0.751587, 0.022496, 0.020891,', &
' -1.166882, -0.833372, 0.568699,', &
' -1.115691, 0.932608, 0.515082,', &
' -1.184988, 0.004424, -0.987522 ]', &
' }', &
' }', &
'}'
rewind(unit)

call read_cjson(struc, unit, error)
close(unit)
if (allocated(error)) return

end subroutine test_invalid4_cjson


subroutine test_invalid5_cjson(error)

!> Error handling
type(error_type), allocatable, intent(out) :: error

type(structure_type) :: struc
integer :: unit

open(status='scratch', newunit=unit)
write(unit, '(a)') &
'{', &
' "chemicalJson": 1,', &
' "atoms": {', &
' "elements": {', &
' "numbers": [ 1, 6, 1, 1, 6, 1, 1, 1 ]', &
' },', &
' "coords": {', &
' "3d": [ 1.185080, -0.003838, 0.987524,', &
' 0.751621, -0.022441, -0.020839,', &
' 1.166929, 0.833015, -0.569312,', &
' 1.115519, -0.932892, -0.514525,', &
' -0.751587, 0.022496, 0.020891,', &
' -1.166882, -0.833372, 0.568699,', &
' -1.115691, 0.932608, 0.515082,', &
' -1.184988, 0.004424, -0.987522 ]', &
' }', &
' }', &
'}'
rewind(unit)

call read_cjson(struc, unit, error)
close(unit)
if (allocated(error)) return

end subroutine test_invalid5_cjson


subroutine test_invalid6_cjson(error)

!> Error handling
type(error_type), allocatable, intent(out) :: error

type(structure_type) :: struc
integer :: unit

open(status='scratch', newunit=unit)
write(unit, '(a)') &
'{', &
' "chemical json": 0,', &
' "name": "TiO2 rutile",', &
' "formula": "Ti 2 O 4",', &
' "unit cell": {', &
' "a": 2.95812,', &
' "b": 4.59373,', &
' "c": 4.59373,', &
' "alpha": 90.0,', &
' "beta": 90.0,', &
' "gama": 90.0', &
' },', &
' "atoms": {', &
' "elements": {', &
' "number": [ 22, 22, 8, 8, 8, 8 ]', &
' },', &
' "coords": {', &
' "3d fractional": [ 0.00000, 0.00000, 0.00000,', &
' 0.50000, 0.50000, 0.50000,', &
' 0.00000, 0.30530, 0.30530,', &
' 0.00000, 0.69470, 0.69470,', &
' 0.50000, 0.19470, 0.80530,', &
' 0.50000, 0.80530, 0.19470 ]', &
' }', &
' }', &
'}'
rewind(unit)

call read_cjson(struc, unit, error)
close(unit)
if (allocated(error)) return

call check(error, allocated(struc%comment), "Comment line should be preserved")
if (allocated(error)) return
call check(error, struc%comment, "TiO2 rutile")
if (allocated(error)) return
call check(error, struc%nat, 6, "Number of atoms does not match")
if (allocated(error)) return
call check(error, struc%nid, 2, "Number of species does not match")
if (allocated(error)) return

end subroutine test_invalid6_cjson


end module test_read_cjson

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