Added compatibility for 2component LR results#1
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torinfs wants to merge 4 commits intoawild82:masterfrom
Open
Added compatibility for 2component LR results#1torinfs wants to merge 4 commits intoawild82:masterfrom
torinfs wants to merge 4 commits intoawild82:masterfrom
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Pull Request Test Coverage Report for Build 31
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awild82
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Jun 28, 2018
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Needs testing, but they should be quick additions
| self.broad = None | ||
| self.wlim = None | ||
| self.res = None | ||
| self.is2c = is2c |
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Needs testing (test___init__() in test_lrspectrum.py)
| if not is2c: | ||
| results[lsp[4]] = float(lsp[8].lstrip('f=')) | ||
| else: | ||
| results[lsp[3]] = float(lsp[7]) |
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Needs testing. (test__parse_gaussian() in test_parsers.py)
You will probably need to add another file to lrspectrum/test/data/ similar to example_methane.log
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Tried to keep this as clean as possible. Let me know if you have different ideas for how this should be written.