Feature/jon/npool #76
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Codecov Report
@@ Coverage Diff @@
## master #76 +/- ##
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+ Coverage 51.68% 51.72% +0.03%
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Files 43 43
Lines 6046 6053 +7
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+ Hits 3125 3131 +6
- Misses 2921 2922 +1
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Python f string might be good? Here is the PEP for it. It can be cleaner than the traditional string formatting |
nw13slx
reviewed
Oct 3, 2019
flare/dft_interface/qe_util.py
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| return parse_dft_forces('pwscf.out') | ||
| if (no_cpus > 1): | ||
| # dft_command = 'mpirun -np {} {}'.format(no_cpus, dft_command) | ||
| dft_command = 'srun -n {} --mpi=pmi2 {}'.format(no_cpus, dft_command) |
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This line is the culprit for unit test failure. Should leave it to the user to decide.
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closes #73
@nw13slx I added a dummy "npool" input to the cp2k run_dft_par function so that it's still compatible with otf.py. Not sure how cp2k handles parallelization by k-point, though (or if it even can).