Pymatgen

Latest version: v2024.6.10

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2019.5.28

Not secure
* New VASP Input Set "from previous" interface (utf)
* ELFCAR support (mkhorton)
* Improvements to plotting of band structures and densities of states (ShuaishuaiYuan)
* Convenience functions added to Composition including chemical system convention (mkhorton)
* Various bug fixes (mkhorton, utf)
* Improvements to MEGNET API (shyuep)
* Improvements to Structure interpolation (mturiansky)

2019.5.8

Not secure
* Numerous updates and improvements to defect classes (dbroberg)
* New API for MEGNET models, see <http://megnet.crystals.ai> (shyuep)
* Update to NMR symmeterization (dongsenfo)
* Change CIF indexing (kmu)
* Add BoltzTraP mode to NonSCF input sets (utf)

2019.5.1

Not secure
* Small speeds to Structure.get_all_neighbors.
* Big fixes for gulp_caller. (kmu)
* Plot fatbands from Lobster. (jageo)
* Speed up get_ir_mesh (utf)
* Parsing of plasma frequencies from Outcar.
* Miscellaneous bug fixes.

2019.4.11

Not secure
* Improvements to MimimumDistanceNN (jmmshn)
* Improvements to Lobster. (JaGeo)
* Implement a metal warning for ISMEAR < 1 and NSW > 0.
* Misc bug fixes to input sets, including detection of metal systems and
checking for standardization.

2019.3.27

Not secure
* Bug fixes for OrderDisorderComparator (utf), custom k-points
in MPNonSCFSet (dyllamt), battery app (jmmshn), MPSOCSet (mkhorton),
more
* Improvements to COHP (JaGeo)
* Support to read WAVEDER files (knc6)
* Addition of van Arkel-Ketelaar triangle plots (CifLord)
* Addition of optional user agent to MPRester API calls, see documentation
for more information (dwinston)

2019.3.13

Not secure
* Streamlined Site, PeriodicSite, Molecule and Structure code by abandoning
immutability for Site and PeriodicSite.
* VaspInput class now supports a run_vasp method, which can be used to code
runnable python scripts for running simple calculations (custodian still
recommended for more complex calculations.). For example, the following is a
kpoint convergence script that can be submitted in a queue

.. code-block:: pycon

from pymatgen import MPRester
from pymatgen.io.vasp.sets import MPRelaxSet


VASP_CMD = ["mpirun", "-machinefile", "$PBS_NODEFILE", "-np", "16", "vasp"]


def main():
mpr = MPRester()
structure = mpr.get_structures("Li2O")[0]
for k_dens in [100, 200, 400, 800]:
vis = MPRelaxSet(structure,
user_kpoints_settings={"reciprocal_density": k_dens})
vi = vis.get_vasp_input()
kpoints = vi["KPOINTS"].kpts[0][0]
d = f"Li2O_kpoints_{kpoints}"

Directly run vasp.
vi.run_vasp(d, vasp_cmd=VASP_CMD)
Use the final structure as the new initial structure to speed up calculations.
structure = Vasprun(f"{d}/vasprun.xml").final_structure


if __name__ == "__main__":
main()

* Many pymatgen from_file methods now support pathlib.Path as well as strings.
* Misc bug fixes.

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