- 25 May, 2018 2 commits
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Gregor Michalicek authored
ChASE needs several libraries to be available to work. This includes MPI, LAPACK, LIBSTDC++. My way to let the ChASE test succeed at the moment is to invoke the configure script with FLEUR_LIBRARIES="-L**PATH_TO:libchase_fleur.a**;-lchase_fleur;-lstdc++" ./fleur/configure.sh IFF
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Gregor Michalicek authored
...test built together with Miriam.
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- 24 May, 2018 4 commits
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Gregor Michalicek authored
This is to remove false Valgrind errors due to unused parts of those arrays.
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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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- 23 May, 2018 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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- 22 May, 2018 7 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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Gregor Michalicek authored
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Gregor Michalicek authored
The problem was that the output variable namex wasn't set any more. Of course, this variable is not used for most things but it is at least used in w_inpXML which is called at several points in the code. At some point this variable should be eliminated in the whole code.
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Gregor Michalicek authored
...this also fixes the related "gained too much charge" error.
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- 18 May, 2018 3 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
...unfortunately ifort12 ist still not happy.
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Gregor Michalicek authored
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- 17 May, 2018 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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- 16 May, 2018 1 commit
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Gregor Michalicek authored
...because the other tests involving LOs seem to be not sensitive enough to LO errors.
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- 15 May, 2018 7 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
This is because these test systems have LOs and we realized that our tests are not sensitive enough for LO related errors. I hope this change helps. But I cannot guarantee this.
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Gregor Michalicek authored
...I hope this was the last energy parameter IO related bugfix.
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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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- 09 May, 2018 1 commit
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Gregor Michalicek authored
Note: Unfortunately this does not fix the catastrophic compiler errors that ifort 12 also produces.
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- 08 May, 2018 3 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
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Gregor Michalicek authored
...not tested at the moment.
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- 07 May, 2018 4 commits
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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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- 04 May, 2018 1 commit
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Gregor Michalicek authored
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