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Add fix for reading poscar reading #64

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merged 2 commits into from
Aug 1, 2024
+38 −4
Merged

Add fix for reading poscar reading #64

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2774d49
Add fix for reading poscar reading
awvwgk Jul 28, 2024
6ff2c52
Merge branch 'main' into poscar
awvwgk Aug 1, 2024
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6 changes: 3 additions & 3 deletions src/mctc/io/read/vasp.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -68,7 +68,7 @@ subroutine read_vasp(self, unit, error)
return
end if

call parse_line(line, args, ntype)
call parse_line(" " // line, args, ntype)
call move_alloc(line, comment)

! this line contains the global scaling factor,
Expand Down Expand Up @@ -120,7 +120,7 @@ subroutine read_vasp(self, unit, error)

! CONTCAR files have additional Element line here since vasp.5.1
if (verify(line(i:j), '1234567890') /= 0) then
call parse_line(line, args, ntype)
call parse_line(" " // line, args, ntype)
call next_line(unit, line, pos, lnum, stat)
if (stat /= 0) then
call fatal_error(error, "Unexpected end of input encountered")
Expand All @@ -129,7 +129,7 @@ subroutine read_vasp(self, unit, error)
else
deallocate(comment)
end if
call parse_line(line, args2, nn)
call parse_line(" " // line, args2, nn)
if (nn /= ntype) then
call fatal_error(error, 'Number of atom types mismatches the number of counts')
return
Expand Down
36 changes: 35 additions & 1 deletion test/test_read_vasp.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -44,7 +44,8 @@ subroutine collect_read_vasp(testsuite)
& new_unittest("invalid4-poscar", test_invalid4_poscar, should_fail=.true.), &
& new_unittest("invalid5-poscar", test_invalid5_poscar, should_fail=.true.), &
& new_unittest("invalid6-poscar", test_invalid6_poscar, should_fail=.true.), &
& new_unittest("invalid7-poscar", test_invalid7_poscar, should_fail=.true.) &
& new_unittest("invalid7-poscar", test_invalid7_poscar, should_fail=.true.), &
& new_unittest("issue60", test_issue60) &
& ]

end subroutine collect_read_vasp
Expand Down Expand Up @@ -476,4 +477,37 @@ subroutine test_invalid7_poscar(error)
end subroutine test_invalid7_poscar


subroutine test_issue60(error)

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

type(structure_type) :: struc
integer :: unit

open(status='scratch', newunit=unit)
write(unit, '(a)') &
"POSCAR", &
"3.0", &
"1.0 0.0 0.0", &
"0.0 1.0 0.0", &
"0.0 0.0 1.0", &
"S", &
"1", &
"direct", &
"0.0 0.0 0.0"
rewind(unit)

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

call check(error, struc%nat, 1, "Number of atoms does not match")
if (allocated(error)) return
call check(error, struc%nid, 1, "Number of species does not match")
if (allocated(error)) return

end subroutine test_issue60


end module test_read_vasp
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