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Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Pro...
**Is your feature request related to a problem? Please describe.** Currently, [`eigenvalue_band_properties`](https://github.com/materialsproject/pymatgen/blob/fcb84a1e129da3a3010b9f6b9cf18beddf39f245/pymatgen/io/vasp/outputs.py#L958) does not return the kpoint and eigenvalue index for `vbm` and `cbm`. The former one is already there...
I am using SQSTransformation to generate SQS in RHEL 8.3 by using the command python test_sqs.py & where test_sqs.py is just a copy from pymatgen/transformation/tests. Since it takes time, the...
https://github.com/materialsproject/pymatgen/blob/fcb84a1e129da3a3010b9f6b9cf18beddf39f245/pymatgen/core/lattice.py#L310-L363 It would be great if pymatgen also supported FPLO conventions on lattice generation from parameters. They are as follows: https://www.listserv.dfn.de/sympa/arc/fplo-users/2020-01/msg00002.html
**Describe the bug** I have found that when reading in a cif file of a doped structure, where hydrogen and another element share the same lattice site, the hydrogen is...
**Describe the bug** Round trip Potcar parsing results in a warning that's not present when writing input. **To Reproduce** ``` import unittest from pymatgen.io.vasp.sets import MPRelaxSet from pymatgen.io.vasp.inputs import VaspInput...
**Describe the bug** The test suite includes VoronoiInterstitialGeneratorTest.test_int_gen in pymatgen/analysis/defects/tests/test_generators.py, https://github.com/materialsproject/pymatgen/blob/fffcc6d3edf95132fbf910ddc520d00309f1b448/pymatgen/analysis/defects/tests/test_generators.py#L107 This test run at build-time is failing any many non-amd64 architectures, e.g. for arm64, https://buildd.debian.org/status/fetch.php?pkg=pymatgen&arch=arm64&ver=2022.0.11%2Bdfsg1-1&stamp=1633948064&raw=0 ``` ________________ VoronoiInterstitialGeneratorTest.test_int_gen _________________...
The current version of Pymatgen (2022.0.14) does not recognize XANES output from VASP 6. **Proposed Solution:** Enable Pymatgen to read VASP 6 XANES output from either the `vasprun.xml` file or...
**Describe the bug** I am unable to serialize and deserialize a `CombinedData` object using `loadfn` / `dumpfn`. I believe this occurs because `CombinedData` inherits `from_dict` from `LammpsData`, but `CombinedData.init()` takes...
**Describe the bug** I am relaxing an oxide slab e.g. IrO2 with ISPIN=2 LORBIT=11 and with the WalltimeHandler from Custodian switched on. The vasp command that I am using is...
**Describe the bug** `ZSLGenerator` doesn't return some expected mappings between two low symmetry lattices. **To Reproduce** run ``` from pymatgen.analysis.substrate_analyzer import ZSLGenerator # find in-plane supercell lattice pairs that are...
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Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Pro...