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Fix typos and markdown syntax (#54)
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e-kwsm authored Aug 2, 2022
1 parent 6937ca1 commit 05caf6c
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2 changes: 1 addition & 1 deletion README.md
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Expand Up @@ -214,7 +214,7 @@ Error: Cannot read charges
|
```

4. Turbomole input with confliciting data groups
4. Turbomole input with conflicting data groups

```
Error: Conflicting lattice and cell groups
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4 changes: 2 additions & 2 deletions doc/format-gen.md
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Expand Up @@ -20,12 +20,12 @@ of the atomic coordinates by this index rather than their element symbol.

The following lines are specified as two integers and three reals separated by
spaces. The first integer is currently ignored. The second integer references
the the element symbol in the second line.
the element symbol in the second line.
The atomic coordinates are given in Ångström for cluster, supercell and helical,
while they are given as fraction of the lattice vector for fractional input types.

For supercell and fractional input the next lines contains three reals containing
the origin of the stucture, followed by three lines of each three reals for the
the origin of the structure, followed by three lines of each three reals for the
lattice vectors.

Lines starting with the ``#`` are comments and are ignored while parsing.
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2 changes: 1 addition & 1 deletion doc/format-qchem.md
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Expand Up @@ -42,6 +42,7 @@ $molecule
H 4.40230000000000 -5.15920000000000 0.82840000000000
H 4.40020000000000 -5.16930000000000 -0.94780000000000
$end
```


## Missing Features
Expand All @@ -53,4 +54,3 @@ Following features are missing

@Note Feel free to contribute support for missing features
or bring missing features to our attention by opening an issue.
```
4 changes: 2 additions & 2 deletions doc/format-tmol.md
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Expand Up @@ -36,15 +36,15 @@ $end
The ``coord`` data group contains the cartesian coordinates of all atoms and
their element symbols at the end of each line.
Atomic coordinates can either be specified in Bohr, by default or with the ``bohr``
modifier on the ``coord`` data group, in Ångström with the modifer ``angs`` or
modifier on the ``coord`` data group, in Ångström with the modifier ``angs`` or
as fractions of the lattice vectors with the modifier ``frac``.
Fractional coordinates can only be present for periodicities greater than zero.

The periodicity of the system is specified as modifier to the ``periodic`` data
group, the group itself is empty.

The lattice parameters can either be specified in the ``lattice`` or the ``cell``
data group, which requre different amounts of entries depending on the systems
data group, which require different amounts of entries depending on the systems
periodicity. Both data groups are either given in atomic units (Bohr) or in
Ångström with the ``angs`` modifier.

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6 changes: 3 additions & 3 deletions src/mctc/io/convert.f90
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Expand Up @@ -19,7 +19,7 @@ module mctc_io_convert
implicit none
private

!> Reducted Planck's constant
!> Reduced Planck's constant
real(wp), parameter :: hbar = codata%h/(2.0_wp*pi) ! J·s = kg·m²·s⁻¹

!> Bohr radius
Expand All @@ -40,10 +40,10 @@ module mctc_io_convert
!> Conversion factor from electron volts to hartree
real(wp), public, parameter :: evtoau = 1.0_wp/autoev

!> Coversion factor between calorine and joule
!> Conversion factor between calorie and joule
real(wp), public, parameter :: caltoj = 4.184_wp

!> Coversion factor between joule and calorine
!> Conversion factor between joule and calorie
real(wp), public, parameter :: jtocal = 1.0_wp/caltoj

!> Conversion from hartree to kJ/mol
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2 changes: 1 addition & 1 deletion src/mctc/io/math.f90
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Expand Up @@ -58,7 +58,7 @@ pure function matinv_3x3(a) result(b)
end function matinv_3x3


!> Determinat of 3×3 matrix
!> Determinant of 3×3 matrix
pure function matdet_3x3(a) result (det)

!> Matrix
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2 changes: 1 addition & 1 deletion src/mctc/io/read/pdb.f90
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Expand Up @@ -42,7 +42,7 @@ subroutine read_pdb(self, unit, error)
!> Error handling
type(error_type), allocatable, intent(out) :: error

integer, parameter :: p_initial_size = 1000 ! this is going to be a proteine
integer, parameter :: p_initial_size = 1000 ! this is going to be a protein

integer :: iatom, jatom, iresidue, try, stat, atom_type, pos, lnum
real(wp) :: occ, temp, coords(3)
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4 changes: 2 additions & 2 deletions src/mctc/io/structure/info.f90
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Expand Up @@ -73,10 +73,10 @@ module mctc_io_structure_info
!> SDF hydrogen query present or PDB without hydrogen atoms found
logical :: missing_hydrogen = .false.

!> Periodic coordinates should use preferrably cartesian coordinates
!> Periodic coordinates should use preferably cartesian coordinates
logical :: cartesian = .true.

!> Lattice information should use preferrably lattice vectors
!> Lattice information should use preferably lattice vectors
logical :: lattice = .true.

!> Unit of the lattice vectors should be in Angstrom if possible
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4 changes: 2 additions & 2 deletions src/mctc/io/symbols.f90
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Expand Up @@ -339,7 +339,7 @@ pure function find_number(list, number) result(position)
end function find_number


!> Append an element symbol to an unsorted list, to ensure no dublicates search
!> Append an element symbol to an unsorted list, to ensure no duplicates search
!> for the element symbol first
pure subroutine append_symbol(list, nlist, symbol)

Expand All @@ -362,7 +362,7 @@ pure subroutine append_symbol(list, nlist, symbol)
end subroutine append_symbol


!> Append an atomic number to an unsorted list, to ensure no dublicates search
!> Append an atomic number to an unsorted list, to ensure no duplicates search
!> for the atomic number first
pure subroutine append_number(list, nlist, number)

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2 changes: 1 addition & 1 deletion src/mctc/io/write.f90
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Expand Up @@ -70,7 +70,7 @@ subroutine write_structure_to_file(self, file, error, format)
ftype = get_filetype(file)
end if

! Unknown file type is inacceptable in this situation,
! Unknown file type is unacceptable in this situation,
! try to figure at least something out
if (ftype == filetype%unknown) then
if (any(self%periodic)) then
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2 changes: 1 addition & 1 deletion src/mctc/io/write/vasp.f90
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Expand Up @@ -79,7 +79,7 @@ subroutine write_vasp(self, unit, comment_line)
end do
write(unit, '(a)')

! write the count of the consequtive atom types
! write the count of the consecutive atom types
do i = 1, j
write(unit, '(1x, i0)', advance='no') kinds(i)
end do
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