Merge remote-tracking branch 'origin/development' into internal-restructure

VERSION

@@ -1 +1 @@
-v3.0.0-alpha3-89-g4ba4ca133
+v3.0.0-alpha3-101-g0f4e7e96d

python/damask/_rotation.py

@@ -629,7 +629,7 @@ class Rotation:
         else:
             if np.any(qu[...,0] < 0.0):
                 raise ValueError('Quaternion with negative first (real) component.')
-        if not np.all(np.isclose(np.linalg.norm(qu,axis=-1), 1.0)):
+        if not np.all(np.isclose(np.linalg.norm(qu,axis=-1), 1.0,rtol=0.0)):
             raise ValueError('Quaternion is not of unit length.')
 
         return Rotation(qu)

src/IO.f90

@@ -113,8 +113,7 @@ end function IO_readlines
 
 !--------------------------------------------------------------------------------------------------
 !> @brief Read whole file.
-!> @details ensures that the string ends with a new line (expected UNIX behavior) and rejects
+!> @details ensures that the string ends with a new line (expected UNIX behavior)
-! windows (CRLF) line endings
 !--------------------------------------------------------------------------------------------------
 function IO_read(fileName) result(fileContent)
 
@@ -124,8 +123,7 @@ function IO_read(fileName) result(fileContent)
   integer ::  &
     fileLength, &
     fileUnit, &
-    myStat, &
+    myStat
-    firstEOL
   character, parameter :: CR = achar(13)
 
 
@@ -143,12 +141,17 @@ function IO_read(fileName) result(fileContent)
   if(myStat /= 0) call IO_error(102,ext_msg=trim(fileName))
   close(fileUnit)
 
+  foundCRLF: if (scan(fileContent(:index(fileContent,IO_EOL)),CR) /= 0) then
+    CRLF2LF: block
+      integer :: c
+      do c=1, len(fileContent)
+        if (fileContent(c:c) == CR) fileContent(c:c) = ' '
+      enddo
+    end block CRLF2LF
+  endif foundCRLF
 
   if(fileContent(fileLength:fileLength) /= IO_EOL) fileContent = fileContent//IO_EOL                ! ensure EOL@EOF
 
-  firstEOL = index(fileContent,IO_EOL)
-  if(scan(fileContent(firstEOL:firstEOL),CR) /= 0) call IO_error(115)
-
 end function IO_read
 
 
@@ -400,9 +403,6 @@ subroutine IO_error(error_ID,el,ip,g,instance,ext_msg)
       msg = 'invalid character for logical:'
     case (114)
       msg = 'cannot decode base64 string:'
-    case (115)
-      msg = 'found CR. Windows file endings (CRLF) are not supported.'
-
 
 !--------------------------------------------------------------------------------------------------
 ! lattice error messages
@@ -644,11 +644,16 @@ subroutine selfTest
   if(dNeq(1.0_pReal, IO_stringAsFloat('1.0')))      error stop 'IO_stringAsFloat'
   if(dNeq(1.0_pReal, IO_stringAsFloat('1e0')))      error stop 'IO_stringAsFloat'
   if(dNeq(0.1_pReal, IO_stringAsFloat('1e-1')))     error stop 'IO_stringAsFloat'
+  if(dNeq(0.1_pReal, IO_stringAsFloat('1.0e-1')))   error stop 'IO_stringAsFloat'
+  if(dNeq(0.1_pReal, IO_stringAsFloat('1.00e-1')))  error stop 'IO_stringAsFloat'
+  if(dNeq(10._pReal, IO_stringAsFloat(' 1.0e+1 '))) error stop 'IO_stringAsFloat'
 
   if(3112019  /= IO_stringAsInt( '3112019'))        error stop 'IO_stringAsInt'
   if(3112019  /= IO_stringAsInt(' 3112019'))        error stop 'IO_stringAsInt'
   if(-3112019 /= IO_stringAsInt('-3112019'))        error stop 'IO_stringAsInt'
   if(3112019  /= IO_stringAsInt('+3112019 '))       error stop 'IO_stringAsInt'
+  if(3112019  /= IO_stringAsInt('03112019 '))       error stop 'IO_stringAsInt'
+  if(3112019  /= IO_stringAsInt('+03112019'))       error stop 'IO_stringAsInt'
 
   if(.not. IO_stringAsBool(' true'))                error stop 'IO_stringAsBool'
   if(.not. IO_stringAsBool(' True '))               error stop 'IO_stringAsBool'

src/rotations.f90

@@ -178,8 +178,7 @@ subroutine fromQuaternion(self,qu)
   class(rotation), intent(out)          :: self
   real(pReal), dimension(4), intent(in) :: qu
 
-  if (dNeq(norm2(qu),1.0_pReal)) &
+  if (dNeq(norm2(qu),1.0_pReal,1.0e-8_pReal)) call IO_error(402,ext_msg='fromQuaternion')
-    call IO_error(402,ext_msg='fromQuaternion')
 
   self%q = qu
 
@@ -1394,7 +1393,7 @@ end function conjugate_quaternion
 !--------------------------------------------------------------------------------------------------
 !> @brief Check correctness of some rotations functions.
 !--------------------------------------------------------------------------------------------------
-subroutine selfTest
+subroutine selfTest()
 
   type(rotation)                  :: R
   real(pReal), dimension(4)       :: qu, ax, ro
@@ -1405,7 +1404,7 @@ subroutine selfTest
   integer :: i
 
 
-  do i = 1, 10
+  do i = 1, 20
 
 #if defined(__GFORTRAN__) && __GNUC__<9
     if(i<7) cycle
@@ -1433,6 +1432,7 @@ subroutine selfTest
             sin(2.0_pReal*PI*x(1))*A]
       if(qu(1)<0.0_pReal) qu = qu * (-1.0_pReal)
     endif
+
     if(.not. quaternion_equal(om2qu(qu2om(qu)),qu)) error stop 'om2qu/qu2om'
     if(.not. quaternion_equal(eu2qu(qu2eu(qu)),qu)) error stop 'eu2qu/qu2eu'
     if(.not. quaternion_equal(ax2qu(qu2ax(qu)),qu)) error stop 'ax2qu/qu2ax'
@@ -1479,6 +1479,8 @@ subroutine selfTest
     if(all(dNeq(R%rotTensor4(R%rotTensor4(t3333),active=.true.),t3333,1.0e-12_pReal))) &
       error stop 'rotTensor4'
 
+    call R%fromQuaternion(qu * (1.0_pReal + merge(+5.e-9_pReal,-5.e-9_pReal, mod(i,2) == 0)))       ! allow reasonable tolerance for ASCII/YAML
+
   enddo
 
   contains