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Hi there,
This package is wonderful, but regarding the so many dependency packages, it has led to some aspects in configuration and usage that I find very tricky:
1. A large number of dependenci…
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Hello,
I want to report that in new pymatgen version 'from pymatgen.symmetry.groups import SymmOp' SymmOp is not recognized. It has to be changed in the core module. Instead of SymmOp there is "cla…
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To Whom It May Concern,
Please find the enclosed [link](https://github.com/veritas496/dflow101_electronic-structure-cal_VASP) for my dflow proposal.
This project is for electronic structure calc…
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calculate_KS2022_randomSolutions always prints all input in parallel mode
https://github.com/PhasesResearchLab/pySIPFENN/blob/b3bec0478d9faf0476c58072b617ee5710621dc9/pysipfenn/core/pysipfenn.py#L6…
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I am trying to draw the phase diagram for a structure but it gives me an error in the importing the PhaseDigram. However the PDPlotter is working and no error has been showed. and the werried thing i…
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`kinisi` uses the same terminology as `pymatgen` to define the time between the steps in an input.
That is a `time_step` (the simulation time step for the integrator) and the `step_skip` (the output…
arm61 updated
2 weeks ago
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### Feature Requested
VASP has implemented support for [dftd4](https://github.com/dftd4/dftd4#building-vasp-with-support-for-d4), as stated on [VASP wiki](https://www.vasp.at/wiki/index.php/DFT-D4)…
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**Summary**
ElasticTensor suffers from several problems that were discussed and partly fixed in #246 already.
Basically the conclusion was that the tensor would need a secondary symmetrization ste…
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Just ran into an issue we should have perhaps foreseen... the current package clashes with the existing `pymatgen.io.lammps` namespace 🙃
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Hi there,
I'm working on adding support for PBE_64 potentials in pymatgen. This requires updating two JSON files containing POTCAR hash information:
1. [vasp_potcar_pymatgen_hashes.json](https:/…