- 03 May, 2017 8 commits
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Daniel Wortmann authored
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Daniel Wortmann authored
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Daniel Wortmann authored
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Gregor Michalicek authored
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Daniel Wortmann authored
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Daniel Wortmann authored
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Daniel Wortmann authored
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Daniel Wortmann authored
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- 02 May, 2017 8 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
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Gregor Michalicek authored
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Daniel Wortmann authored
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Daniel Wortmann authored
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Daniel Wortmann authored
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Daniel Wortmann authored
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Daniel Wortmann authored
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- 01 May, 2017 3 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
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Gregor Michalicek authored
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- 28 Apr, 2017 3 commits
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Daniel Wortmann authored
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Daniel Wortmann authored
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Gregor Michalicek authored
I originally made the changes because the scale parameters acted differently than in version 0.26. It turned out that the behavior in 0.26 is wrong, i.e., it does not comply with the documentation. The scale parameters act on the x, y, and z axes. They do not act on the lattice vectors.
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- 27 Apr, 2017 3 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
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Gregor Michalicek authored
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- 26 Apr, 2017 5 commits
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Gregor Michalicek authored
It can be deactivated by using the command line switch -no_cdn_hdf
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ua741532 authored
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ua741532 authored
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ua741532 authored
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Gregor Michalicek authored
With -old mode only the old inp file is generated. Without -old mode only the new inp.xml file is generated. Also added some checks and errors if there already is an input file present.
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- 25 Apr, 2017 4 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
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Gregor Michalicek authored
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Gregor Michalicek authored
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- 13 Apr, 2017 5 commits
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Gregor Michalicek authored
In setab.f There was a problem that for some use cases "scale" had to be index in a certain way while in others in a different way. I removed these different cases by directly multiplying the elements of the lattice vectors a1, a2, a3 in inpgen/lattice2.f with the a, b, c parameters. For the cases when inpgen/lattice2.f is used the scale vector now is 1.0 after the routine.
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Gregor Michalicek authored
- The automatic line breaks after ?? characters are now disabled.
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Gregor Michalicek authored
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Gregor Michalicek authored
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Gregor Michalicek authored
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- 12 Apr, 2017 1 commit
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Gregor Michalicek authored
- Relaxation of atom positions now works as it should. - The code also becomes clearer.
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