Bump pymatgen from 2020.01.28 to 2020.12.3

[dependabot-preview[bot]]

Bumps pymatgen from 2020.01.28 to 2020.12.3.

Release notes

Sourced from pymatgen's releases.

v2020.12.3

• Site insertion algorithm based on charge density (@jmmshn, #1997)
• Allow calculation of Fermi level from occupancies in VASP calculation (@rkingsbury, #2000)
• Improvement to legibility of 3D phase diagram plots (@bayesfactor, #1999)
• Improvement to allow general input for exciting (@vorwerkc, #1975)
• Improvements to code formatting (@mkhorton, #2008)
• Bug fix for VASP run type detection (@rkingsbury, #1996)

v2020.11.11

• Bug fix for PhononBandStructureSymmLine. (@gpetretto)
• Improved robustness in ABINIT input generation. (@gpetretto)
• Other minor bug fixes.

v2020.10.20

1. Cp2K support (@nwinner)
2. Better BSPlotter (@fraricci)
3. Better deprecation warnings.
4. Bug fix for Py3.9 support.
5. Bug fix for neutron diffraction get_plot.

v2020.10.9

• Cube parsing and Cube integration to Bader (@nwinner, #1967)
• Improvements to PhaseDiagram (@CompRhys, #1899)
• Improvements to VASP sets to calculate NGX/Y/Z, NGX/Y/ZF (@jmmshn, #1959)
• Changes to MPRelaxSet, default to low spin for Co (@shyuep, #1976)
• Changes to MPScanSet (@rkingsbury, #1952)
• Rename of Specie to Species, Specie will be retained for backwards compatibility (@shyuep, #1963)
• Bug fix for VASP sets (@utf, #1979)
• Bug fix for PDPlotter (@mattmcdermott, #1973)
• Bug fix for EnergyAdjustment (@rkingsbury, #1960)

A supplemental update, v2020.10.9.01, was pushed to add back the Specie and DummySpecie root-level convenience imports, to preserve backwards compatibility.

v2020.9.14

• New Plotly backend for PhaseDiagram plotting (@mattmcdermott, #1936)
• New reporting and logging of Materials Project database version in MPRester (@mkhorton, #1945)
• Improvements and bug fixes with mcsqs integration (@rwoodsrobinson, #1942)
• Improvements to PackmolRunner (@rkingsbury, #1947)
• Improvements to ComputerEntry (@rkingsbury, #1948)
• Improvements for MPScanSet (@rkingsbury, #1940)
• Bug fix for Surface and Composition (@gpetretto, #1937)
• Bug fix for EwaldSummation serialization (@lbluque, #1932)
• Bug fix for SeeK k-path (@Ian496, #1930)
• Fix for deprecation warning in MPRester (@rkingsbury, #1951)

v2020.8.13

• New GibbsComputedStructureEntry (@mattmcdermott, #1921)
• Changes to MPScanRelaxSet and new MPScanStaticSet (@rkingsbury, #1917)

Changelog

Sourced from pymatgen's changelog.

v2020.12.3

• Site insertion algorithm based on charge density (@jmmshn, #1997)
• Allow calculation of Fermi level from occupancies in VASP calculation (@rkingsbury, #2000)
• Improvement to legibility of 3D phase diagram plots (@bayesfactor, #1999)
• Improvement to allow general input for exciting (@vorwerkc, #1975)
• Improvements to code formatting (@mkhorton, #2008)
• Bug fix for VASP run type detection (@rkingsbury, #1996)

v2020.11.11

• Bug fix for PhononBandStructureSymmLine. (@gpetretto)
• Improved robustness in ABINIT input generation. (@gpetretto)
• Other minor bug fixes.

v2020.10.20

1. Cp2K support (@nwinner)
2. Better BSPlotter (@fraricci)
3. Better deprecation warnings.
4. Bug fix for Py3.9 support.
5. Bug fix for neutron diffraction get_plot.

v2020.10.9

• Cube parsing and Cube integration to Bader (@nwinner, #1967)
• Improvements to PhaseDiagram (@CompRhys, #1899)
• Improvements to VASP sets to calculate NGX/Y/Z, NGX/Y/ZF (@jmmshn, #1959)
• Changes to MPRelaxSet, default to low spin for Co (@shyuep, #1976)
• Changes to MPScanSet (@rkingsbury, #1952)
• Rename of Specie to Species, Specie will be retained for backwards compatibility (@shyuep, #1963)
• Bug fix for VASP sets (@utf, #1979)
• Bug fix for PDPlotter (@mattmcdermott, #1973)
• Bug fix for EnergyAdjustment (@rkingsbury, #1960)

v2020.9.14

• New Plotly backend for PhaseDiagram plotting (@mattmcdermott, #1936)
• New reporting and logging of Materials Project database version in MPRester (@mkhorton, #1945)
• Improvements and bug fixes with mcsqs integration (@rwoodsrobinson, #1942)
• Improvements to PackmolRunner (@rkingsbury, #1947)
• Improvements to ComputerEntry (@rkingsbury, #1948)
• Improvements for MPScanSet (@rkingsbury, #1940)
• Bug fix for Surface and Composition (@gpetretto, #1937)
• Bug fix for EwaldSummation serialization (@lbluque, #1932)

Commits

• 0cdd891 Merge branch 'master' of github.com:materialsproject/pymatgen
• 50f37ec Update version
• 742b78c Update changelog
• e5e9e89 Run tests for releases, save linting for PRs
• 08f53c1 Merge pull request #2000 from rkingsbury/smart_efermi
• 6ec13fd mypy
• b38098c Merge branch 'smart_efermi' of https://github.com/rkingsbury/pymatgen into sm...
• ba36c01 Merge branch 'master' of git://github.com/materialsproject/pymatgen into smar...
• fbf87eb Merge branch 'master' into smart_efermi
• 4f906e3 Merge pull request #2008 from materialsproject/lint
• Additional commits viewable in compare view

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Superseded by #357.