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! This file is part of mctc-lib.
!
! Licensed under the Apache License, Version 2.0 (the "License");
! you may not use this file except in compliance with the License.
! You may obtain a copy of the License at
!
! http://www.apache.org/licenses/LICENSE-2.0
!
! Unless required by applicable law or agreed to in writing, software
! distributed under the License is distributed on an "AS IS" BASIS,
! WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
! See the License for the specific language governing permissions and
! limitations under the License.
module test_write_vasp
use mctc_env_testing, only : new_unittest, unittest_type, error_type, check
use testsuite_structure, only : get_structure
use mctc_io_write_vasp
use mctc_io_read_vasp
use mctc_io_structure
use mctc_io_structure_info
implicit none
private
public :: collect_write_vasp
contains
!> Collect all exported unit tests
subroutine collect_write_vasp(testsuite)
!> Collection of tests
type(unittest_type), allocatable, intent(out) :: testsuite(:)
testsuite = [ &
& new_unittest("valid1-poscar", test_valid1_poscar), &
& new_unittest("valid2-poscar", test_valid2_poscar), &
& new_unittest("valid3-poscar", test_valid3_poscar), &
& new_unittest("valid4-poscar", test_valid4_poscar) &
& ]
end subroutine collect_write_vasp
subroutine test_valid1_poscar(error)
!> Error handling
type(error_type), allocatable, intent(out) :: error
type(structure_type) :: struc
integer :: unit, nat, nid
call get_structure(struc, "x01")
nat = struc%nat
nid = struc%nid
open(status='scratch', newunit=unit)
call write_vasp(struc, unit)
rewind(unit)
call read_vasp(struc, unit, error)
close(unit)
if (allocated(error)) return
call check(error, struc%nat, nat, "Number of atoms does not match")
if (allocated(error)) return
call check(error, struc%nid, nid, "Number of species does not match")
if (allocated(error)) return
end subroutine test_valid1_poscar
subroutine test_valid2_poscar(error)
!> Error handling
type(error_type), allocatable, intent(out) :: error
type(structure_type) :: struc
type(structure_info) :: info
integer :: unit, nat, nid
call get_structure(struc, "x02")
nat = struc%nat
nid = struc%nid
info = structure_info(selective=.true., cartesian=.false.)
struc%info = info
open(status='scratch', newunit=unit)
call write_vasp(struc, unit, "x02")
rewind(unit)
call read_vasp(struc, unit, error)
close(unit)
if (allocated(error)) return
call check(error, struc%nat, nat, "Number of atoms does not match")
if (allocated(error)) return
call check(error, struc%nid, nid, "Number of species does not match")
if (allocated(error)) return
end subroutine test_valid2_poscar
subroutine test_valid3_poscar(error)
!> Error handling
type(error_type), allocatable, intent(out) :: error
type(structure_type) :: struc
type(structure_info) :: info
integer :: unit, nat, nid
call get_structure(struc, "x03")
nat = struc%nat
nid = struc%nid
info = structure_info(scale=0.5291772105638411)
struc%info = info
open(status='scratch', newunit=unit)
call write_vasp(struc, unit)
rewind(unit)
call read_vasp(struc, unit, error)
close(unit)
if (allocated(error)) return
call check(error, struc%nat, nat, "Number of atoms does not match")
if (allocated(error)) return
call check(error, struc%nid, nid, "Number of species does not match")
if (allocated(error)) return
end subroutine test_valid3_poscar
subroutine test_valid4_poscar(error)
!> Error handling
type(error_type), allocatable, intent(out) :: error
type(structure_type) :: struc
integer :: unit, nat, nid
call get_structure(struc, "mindless01")
nat = struc%nat
nid = struc%nid
open(status='scratch', newunit=unit)
call write_vasp(struc, unit)
rewind(unit)
call read_vasp(struc, unit, error)
close(unit)
if (allocated(error)) return
call check(error, struc%nat, nat, "Number of atoms does not match")
if (allocated(error)) return
call check(error, struc%nid, nid, "Number of species does not match")
if (allocated(error)) return
end subroutine test_valid4_poscar
end module test_write_vasp
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