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Turbomole: Added files for CCSD Calculations #587

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merged 1 commit into from
Aug 9, 2018

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kunalsharma05
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Added the files for Turbomole CCSD Calculations.

@ATenderholt
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I saw this in the Travis output:

*** basicTurbomole7.2/water_ccsd/basis,water_ccsd/control,water_ccsd/mos,water_ccsd/dscf.out,water_ccsd/ccsdf12.out: Generic coupled cluster unittest ***
[Turbomole ['/home/travis/build/cclib/cclib/data/Turbomole/basicTurbomole7.2/water_ccsd/basis', '/home/travis/build/cclib/cclib/data/Turbomole/basicTurbomole7.2/water_ccsd/control', '/home/travis/build/cclib/cclib/data/Turbomole/basicTurbomole7.2/water_ccsd/mos', '/home/travis/build/cclib/cclib/data/Turbomole/basicTurbomole7.2/water_ccsd/dscf.out', '/home/travis/build/cclib/cclib/data/Turbomole/basicTurbomole7.2/water_ccsd/ccsdf12.out'] WARNING] In turbomoleparser.py, line 127, line not blank as expected: atomic coordinates            atom    charge  isotop
[Turbomole ['/home/travis/build/cclib/cclib/data/Turbomole/basicTurbomole7.2/water_ccsd/basis', '/home/travis/build/cclib/cclib/data/Turbomole/basicTurbomole7.2/water_ccsd/control', '/home/travis/build/cclib/cclib/data/Turbomole/basicTurbomole7.2/water_ccsd/mos', '/home/travis/build/cclib/cclib/data/Turbomole/basicTurbomole7.2/water_ccsd/dscf.out', '/home/travis/build/cclib/cclib/data/Turbomole/basicTurbomole7.2/water_ccsd/ccsdf12.out'] WARNING] In turbomoleparser.py, line 127, line not blank as expected: atomic coordinates            atom    charge  isotop

Can you take a look in the parser to see if there is a minor fix that should accompany this PR?

@kunalsharma05
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@ATenderholt #570 Fixes this, I fixed that as well so please have a look at.

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3 participants