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Fix typos and markdown syntax (#54)
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README.md

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@@ -214,7 +214,7 @@ Error: Cannot read charges
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|
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```
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4. Turbomole input with confliciting data groups
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4. Turbomole input with conflicting data groups
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```
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Error: Conflicting lattice and cell groups

doc/format-gen.md

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@@ -20,12 +20,12 @@ of the atomic coordinates by this index rather than their element symbol.
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The following lines are specified as two integers and three reals separated by
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spaces. The first integer is currently ignored. The second integer references
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the the element symbol in the second line.
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the element symbol in the second line.
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The atomic coordinates are given in Ångström for cluster, supercell and helical,
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while they are given as fraction of the lattice vector for fractional input types.
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For supercell and fractional input the next lines contains three reals containing
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the origin of the stucture, followed by three lines of each three reals for the
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the origin of the structure, followed by three lines of each three reals for the
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lattice vectors.
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Lines starting with the ``#`` are comments and are ignored while parsing.

doc/format-qchem.md

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@@ -42,6 +42,7 @@ $molecule
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H 4.40230000000000 -5.15920000000000 0.82840000000000
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H 4.40020000000000 -5.16930000000000 -0.94780000000000
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$end
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```
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## Missing Features
@@ -53,4 +54,3 @@ Following features are missing
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@Note Feel free to contribute support for missing features
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or bring missing features to our attention by opening an issue.
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```

doc/format-tmol.md

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@@ -36,15 +36,15 @@ $end
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The ``coord`` data group contains the cartesian coordinates of all atoms and
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their element symbols at the end of each line.
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Atomic coordinates can either be specified in Bohr, by default or with the ``bohr``
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modifier on the ``coord`` data group, in Ångström with the modifer ``angs`` or
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modifier on the ``coord`` data group, in Ångström with the modifier ``angs`` or
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as fractions of the lattice vectors with the modifier ``frac``.
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Fractional coordinates can only be present for periodicities greater than zero.
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The periodicity of the system is specified as modifier to the ``periodic`` data
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group, the group itself is empty.
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The lattice parameters can either be specified in the ``lattice`` or the ``cell``
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data group, which requre different amounts of entries depending on the systems
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data group, which require different amounts of entries depending on the systems
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periodicity. Both data groups are either given in atomic units (Bohr) or in
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Ångström with the ``angs`` modifier.
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src/mctc/io/convert.f90

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@@ -19,7 +19,7 @@ module mctc_io_convert
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implicit none
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private
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!> Reducted Planck's constant
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!> Reduced Planck's constant
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real(wp), parameter :: hbar = codata%h/(2.0_wp*pi) ! J·s = kg·m²·s⁻¹
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!> Bohr radius
@@ -40,10 +40,10 @@ module mctc_io_convert
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!> Conversion factor from electron volts to hartree
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real(wp), public, parameter :: evtoau = 1.0_wp/autoev
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!> Coversion factor between calorine and joule
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!> Conversion factor between calorie and joule
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real(wp), public, parameter :: caltoj = 4.184_wp
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!> Coversion factor between joule and calorine
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!> Conversion factor between joule and calorie
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real(wp), public, parameter :: jtocal = 1.0_wp/caltoj
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!> Conversion from hartree to kJ/mol

src/mctc/io/math.f90

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@@ -58,7 +58,7 @@ pure function matinv_3x3(a) result(b)
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end function matinv_3x3
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!> Determinat of 3×3 matrix
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!> Determinant of 3×3 matrix
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pure function matdet_3x3(a) result (det)
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!> Matrix

src/mctc/io/read/pdb.f90

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@@ -42,7 +42,7 @@ subroutine read_pdb(self, unit, error)
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!> Error handling
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type(error_type), allocatable, intent(out) :: error
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integer, parameter :: p_initial_size = 1000 ! this is going to be a proteine
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integer, parameter :: p_initial_size = 1000 ! this is going to be a protein
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integer :: iatom, jatom, iresidue, try, stat, atom_type, pos, lnum
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real(wp) :: occ, temp, coords(3)

src/mctc/io/structure/info.f90

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@@ -73,10 +73,10 @@ module mctc_io_structure_info
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!> SDF hydrogen query present or PDB without hydrogen atoms found
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logical :: missing_hydrogen = .false.
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!> Periodic coordinates should use preferrably cartesian coordinates
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!> Periodic coordinates should use preferably cartesian coordinates
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logical :: cartesian = .true.
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!> Lattice information should use preferrably lattice vectors
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!> Lattice information should use preferably lattice vectors
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logical :: lattice = .true.
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!> Unit of the lattice vectors should be in Angstrom if possible

src/mctc/io/symbols.f90

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@@ -339,7 +339,7 @@ pure function find_number(list, number) result(position)
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end function find_number
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!> Append an element symbol to an unsorted list, to ensure no dublicates search
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!> Append an element symbol to an unsorted list, to ensure no duplicates search
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!> for the element symbol first
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pure subroutine append_symbol(list, nlist, symbol)
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@@ -362,7 +362,7 @@ pure subroutine append_symbol(list, nlist, symbol)
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end subroutine append_symbol
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!> Append an atomic number to an unsorted list, to ensure no dublicates search
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!> Append an atomic number to an unsorted list, to ensure no duplicates search
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!> for the atomic number first
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pure subroutine append_number(list, nlist, number)
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src/mctc/io/write.f90

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@@ -70,7 +70,7 @@ subroutine write_structure_to_file(self, file, error, format)
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ftype = get_filetype(file)
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end if
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! Unknown file type is inacceptable in this situation,
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! Unknown file type is unacceptable in this situation,
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! try to figure at least something out
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if (ftype == filetype%unknown) then
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if (any(self%periodic)) then

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