Add the firework for calculating the electronic energy of a proton in different solvent environments[WIP] #758
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rdguha1995
changed the title
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@Zhuoying, please trigger the tests here |
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Thanks @samblau for the reminder. -Just trigger tests and it looks like passing the tests. |
| "output_file_H2", | ||
| "additional_fields", | ||
| "db_file", | ||
| "multirun", |
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multirun should not be an optional parameter here since we are prescribing exactly what is being parsed
| additional_fields (dict): dict of additional fields to add | ||
| db_file (str): path to file containing the database credentials. | ||
| Supports env_chk. Default: write data to JSON file. | ||
| multirun (bool): Whether the job to parse includes multiple |
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remove multirun documentation
| output_file_H0 = self.get("output_file_H0", "H0.qout") | ||
| input_file_H2 = self.get("input_file_H2", "H2_plus.qin") | ||
| output_file_H2 = self.get("output_file_H2", "H2_plus.qout") | ||
| multirun = self.get("multirun", False) |
| path=calc_dir, | ||
| input_file=input_file_H0, | ||
| output_file=output_file_H0, | ||
| multirun=multirun, |
| path=calc_dir, | ||
| input_file=input_file_H2, | ||
| output_file=output_file_H2, | ||
| multirun=multirun, |
| @@ -132,6 +136,72 @@ def test_SinglePointFW_not_defaults(self): | |||
| self.assertEqual(firework.parents, []) | |||
| self.assertEqual(firework.name, "special single point") | |||
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| def test_ProtonEnergyFW_not_defaults(self): | |||
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It looks like this test is using all default values, so it should be named "test_ProtonEnergyFW_defaults"
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Hey @Zhuoying . Just circling back on this. Can you take some time out for merging this? Thanks a lot! |
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@rdguha1995 Thanks for the reminder. I am re-trigger the tests and will merge it after all tests pass. |
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Hey @Zhuoying , can you help me with the current errors? They are not in codes I have played with. What would be the best way to solve this? |
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@rdguha1995 Yes, the error seems to be induced by the recent change in pymatgen.io.feff (https://github.com/materialsproject/pymatgen/blob/c1e47a78bcf5d4f23b11b83570adb861f47cb183/pymatgen/io/feff/sets.py#L357), not your part. |
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CI fix submitted in #760. |
Summary
For this custom Firework the electronic energy of a proton in a specific solvent environment is approximated. Since a proton has 0 electrons, running a QChem job would yield an error. The energy can be approximated by:
This Firework combines these two calculations and adds a task doc to the DB with the separate calculation details and the effective energy after subtraction.
TODO (if any)