Changed the stress and forces to be eV/A and GPa #6
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The earliest versions of the `PwParser` exclusively parsed from the stdout because that was all tha `pw.x` produced. At some point, it started also writing output in an XML file, however, this format was deprecated as of QE v6.2 and replaced by an XML with a different schema. The advantage of the latter is that it comes with an XSD file which can be used to validate and parse XML output files. For backwards compatibility reasons, the `PwParser` has never fully transitioned to parsing exclusively from the XML. This is also because the XML does not provide all data that was currently parsed from the stdout. The time has come to start getting rid of the stdout parsing as it is intrinsically fragile. The current version of `aiida-quantumespresso` anyway only supports QE v6.6 and up, all of which have full support for the schema based XML output. The idea is to migrate the `PwParser` to parse almost exclusively from the XML file and only fetch that from the stdout which the XML does not provide. To prepare this move, the test fixtures, which often contain reference files generated by old QE versions with the old deprecated XML format, need to be updated to provide reference output with modern QE versions. Here we replace the output files with output generated by QE pw.x v6.6. For the "success" calculations, a new calculation was run and the output files were used. The same technique was applied for certain "failed" cases wherever that was possible by setting a specific input. For example, the out-of-walltime error could easily be simulated by setting the `max_seconds` input to 1 second, guaranteeing the error to be hit. There are however a number of errors that are very specific and difficult to reproduce, notably the BFGS errors for the vc-relax tests. For these, the XML has been replaced with outputs of a similar calculation that actually succeeded. These files are then naturally not commensurate with the stdout file, but this is not important since they are testing the parsing of the error, which is only done from the stdout anyway. Following are notes related to changes for specific tests cases: * `vcrelax_success_rVV10`: Has been renamed to `scf_success_rVV10`. The reason being that the calculation had to be reperformed and a `vc-relax` kept failing with a `ERROR_IONIC_CONVERGENCE_REACHED_FINAL_SCF_FAILED` Since the relaxation is not the point of the test, an `scf` calculation was done instead.
Parsing failure was due to `ks_energies` being missing in XML
Parse the magnetization from the stdout as this information is not available in the XML. Co-authored-by: Timo Reents <[email protected]>
See electronic-structure/q-e-sirius#45 Also: * Add some basic parsing for charge and magnetic moments. * Add `DIRECT_MINIMIZATION` to the possible namelists.
Based on more extensive tests that also involved a broad range of smearings, a new set of protocols were devised: | Name | Smearing (Ry) | k-points distance (1/A) | |------------|---------------|-------------------------| | Precision | 0.0125 | 0.10 | | Efficiency | 0.0200 | 0.15 | | Fast | 0.0275 | 0.30 | Here we already update the values in the `PwBaseWorkChain` protocol file. In a future PR it would be nice to set up a system for protocol aliasing, so we can also change the names without breaking protocol methods downstream.
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Used only the q_e_tools units in order to convert the forces and stress tensor units to eV/A and GPa. |
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Thanks @Minotakm! Let's merge + release aiidateam/qe-tools#76 and then we can merge this one. |
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Added a correction so as the units for forces and stresses are eV/A and GPa respectively.