create dft_interface module to interface with multiple DFT software. #61
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…nce. use the function from predict.py now
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@@ Coverage Diff @@
## master #61 +/- ##
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+ Coverage 46.96% 53.2% +6.23%
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Files 37 43 +6
Lines 5636 6242 +606
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+ Hits 2647 3321 +674
+ Misses 2989 2921 -68
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@anjohan Could you please help checking out how to install CP2K-6 in the Travis virtual machine properly? The Ubuntu16 LST repo only has CP2K-2... |
jonpvandermause
approved these changes
Sep 26, 2019
flare/otf.py
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| # force, var = self.gp.predict(chemenv, i + 1) | ||
| # self.structure.forces[n][i] = float(force) | ||
| # self.structure.stds[n][i] = np.sqrt(np.abs(var)) | ||
| # self.local_energies[n] = self.gp.predict_local_energy(chemenv) | ||
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We can just delete these lines. Good riddance!
| otf.run() | ||
| os.system('mkdir test_outputs') | ||
| os.system('mv h2_otf_qe_par* test_outputs') | ||
| cleanup_espresso_run() |
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Great idea to add tests of parallel OTF.
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a new modeul "dft_interface" is set up in to allow a choice of software in OTF training.
closes #56 closes #14
This interface should make it much easier to have pymatgen and ase parser as mentioned in #19