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The reaction ROOH + R. = ROO. + RH has an exact match in the RMG database, indicated with '[AJ]'.
It was suggested that this was calculated by Amrit Jalan - however reading his thesis, unless I am mak…
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It caused a segmentation fault problem when I tried to test some large stride cases, for example, icf31600:126400:126400v4:31600:31600. Any solution to deal with it?
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In https://github.com/pyiron/atomistics/pull/123 the LAMMPS output for calc_static() defines the output energy as `energy`. This equals the potential energy calculated by calc_md(). We should address …
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hii, i am getting error as " TypeError: properties() missing 1 required positional argument: 'calcdir'" when i try to use vasp.relax.report in the calculation directory.
i am using the latest versio…
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The context of this issue is that I got a report from @bennybp that a number of QCArchive geometry optimizations were failing, in which geomeTRIC was used to optimize the geometry by calling Psi4 (thr…
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The dataset file (https://github.com/openmm/spice-dataset/releases/download/1.0/SPICE.hdf5) doesn't contain the total molecular charge. This could be extracted parsing the SMILES, but it is inconvenie…
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Good evening everyone,
I am writing here following Adam Tenderholt advice, whom I contacted, about a possible problem of cclib concerning the parsing of alpha and beta density matrices (construction …
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Last issue/PR of the night, I promise! :)
I've recently needed to compare electronic band structures computed from the same structures/materials but with slightly different methods (e.g., VASP vers…
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Hello,
I've noticed a bug/discrepancy in the pseudopotential headers for copper (Cu-soft vs Cu original) and silver.
1. The occupancy numbers for the D orbital are listed as 8 and 9 in different …
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@ansobolev since we have assured that our workflows are smart enough to drive CRYSTAL into a reasonable magnetic state, we do not need to iterate over all the possible spin states and check them :+1: …