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VASP Input Sets: Investigate LMAXTAU

3

Thanks @arosen93: > If the PAW one-center expansion of the density has component up to L, then the one-center expansion of the kinetic energy density has components up to L+2....

mkhorton

matplotlib 3.5 BSPlotterProjectedTest test error in electronic_structure test_plotter.py: ValueError: Number of rows must be a positive integer, not 5.5

1

**Describe the bug** The BSPlotterProjectedTest test triggered by electronic_structure/tests/test_plotter.py has started failing with matplotlib 3.5. It was previously working with matplot 3.3 (I haven't tested matplotlib 3.4) **To Reproduce** Steps...

drew-parsons

Boltztrap2 module for 2D systems

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Hi, I'm using bolztrap2 module to compute thermoelectric coefficients of the 2D systems. Can I use straightforwardly this module for 2D systems if not what kind of changes do I...

ebirkan

divide by zero encountered in true_divide error

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I'm trying to use boltztrap2 module to plot conductivity, seeback etc but I get following error ``` ---/lib/python3.6/site-packages/pymatgen/electronic_structure/boltztrap2.py:810: RuntimeWarning: divide by zero encountered in true_divide ``` Could you help me...

ebirkan

OPTIMADE Rester cannot find structures

5

I am trying to use the OPTIMADE Rester. But when running the following lines `from pymatgen.ext.optimade import OptimadeRester opt = OptimadeRester('mp') data = opt.get_structures(elements=['Li','Mn','O'], nelements=[1,3])` I get the following error...

oarcelus

**Describe the bug** Calculation inputs that represent any kind of fragment job (`fragmo` guess, BSSE, SCFMI/EDA, freezing string (FSM)) can't be read by the Q-Chem input parser. For this to...

berquist

[WIP] Pourbaix: new methods and enhancements for customizability

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## Summary The eventual goal of this PR is to provide some additional methods that make `PourbaixDiagram` more easily customizable within pymatgen. This is a WIP motivated by requests and...

rkingsbury

Error while using MagOrderingTransformation

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I tried to use the `MagOrderingTransformation` module https://github.com/materialsproject/pymatgen/blob/50f51443b118d1f72dd8c9e3269ad1969eba5fb9/pymatgen/transformations/advanced_transformations.py#L621 Code snippet: ```ruby magnetic_species = {"Ni": 1.0, "O": 0.0} MagOrder = MagOrderingTransformation(mag_species_spin=magnetic_species) ordered = MagOrder.apply_transformation(structure_pymatgen) ``` I encountered the following error: ```ruby...

t-reents

None radius for He Ne

2

Hello, I'm a new user of pymatgen. When I try to calculate the radius of He and Ne, I got None. I guess this is designed so on purpose. Can...

LanceKnight

Consider renaming `stress` to `negative_stress` in VASP output parsing

5

**Describe the bug** Consider rename the parsed stress from a vasprun.xml/OUTCAR from `stress` to `negative_stress` to more explicitly communicate what is actually being parsed, e.g. consider the following (thanks @montoyjh):...

mkhorton