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Commit 970e201

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Added RMCprofile format 6 to import
1 parent f61233e commit 970e201

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Lines changed: 396 additions & 42 deletions

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‎discus/prog/appl_dis.hlp‎

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@@ -30,6 +30,7 @@
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!p chem ! Enter CHEM level (see chem level for details)
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!p connect ! Enter CONNECTIVITY level
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!p copy ! Copy atom or molecule within the crystal
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!p decorate ! Enter DECORATE level
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!p d2r ! Transform vector from real to reciprocal space
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!p define ! Define DISCUS specific settings
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!p diff-four ! Enter DIFFERENCE FOURIER transform level
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2 News
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Here you find a list of recent changes, additions, bug corrections
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3 2017_Nov
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Added RMCprofile version 5 format to imports
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3 2017_Oct
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Space Groups

‎discus/prog/discus_err_appl.f90‎

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@@ -9,11 +9,12 @@ SUBROUTINE discus_errlist_appl
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!
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!
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integer iu,io
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PARAMETER (IU=-145,IO=4)
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PARAMETER (IU=-146,IO=4)
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!
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CHARACTER(LEN=45) :: ERROR(IU:IO)
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!
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DATA ERROR ( IU : -141) / &
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& 'No. of atoms not an integer multiple of sites', & !-146 ! discus
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& 'Decoration name not recognized ', & !-145 ! discus
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& 'Too few atoms in ligand molecule ', & !-144 ! discus
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& 'Wrong parameters for this bond type ', & !-143 ! discus

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