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Created with Raphaël 2.2.024Apr1Nov20Oct19171611Fix typos in B,G formula by Hill (no change in results for tetragonal thanks to symmetry)mastermastertrack basis and potential in repoMerge branch 'port-python' of gitlab@git.ccs-baumann.de:ovgu-iwf/mecha-dft.gitbetter convergence limits in templatetemplate command: BASE_PATHBugfixesport-pythonport-pythonallow parallel execution of independent DFT calculationstranslate to pythoncompute B, G using formulas we have citations forwrite reference cell for all computations to make sure fft stays the samesome var-name semantic changesattempt port to juliaport-juliaport-juliatrack in git