GVasp-v0.1.5

The changelogs for GVasp-v0.1.5 are summaried as follows:

Bug Fixes

• keyError with W_sv potential for freq (cb32fec)
• keyError with W_sv potential for freq (b761a9a)
• line-count > 3 not plot && fontsize problem for small width (b7918bd)
• TypeError: sequence item 9: expected str instance, NoneType found (3979ec9)

Features

• add magnification param in DOSData (8d77f05)
• add support for module in *.submit template (b0ce3d0)
• add support for module in *.submit template (245fce3)
• add support for PlotDOS with ISPIN=1 (30cb318)
• add User-defined Pre/Post-Proceee in submit.script (c8698be)
• make legend location adjustable (945c9d3)

What's Changed

• Bump actions/checkout from 2 to 3 by @dependabot in #5
• Bump actions/setup-python from 2 to 4 by @dependabot in #4
• Bump actions/checkout from 3 to 4 by @dependabot in #6
• Update main.py for PES by @XianyangZhang in #10
• Bump actions/setup-python from 4 to 5 by @dependabot in #7
• Bump codecov/codecov-action from 3 to 4 by @dependabot in #8

New Contributors

• @dependabot made their first contribution in #5
• @XianyangZhang made their first contribution in #10

Full Changelog: v0.1.5.alpha...v0.1.5

GVasp-v0.1.5.alpha

The changelogs for GVasp-v0.1.5.alpha are summaried as follows:

• add -M --mag option for cl (70b051)

• add gamma tailor in low option for OptTask (cd6800)

• modify the search rules for *.xsd files (b56c99)

• add low option for Con-TS task (bfc238)

• add continuous for ConTSTask (0a18aa)

• make dos-center accept atoms=None (d73f15)

• output the VLINE file when plot-ep (default) (0ed448)

• add support for calculating band-center with ISPIN=1 (bdc247)

• fix some bugs (0e31e7, 8af048, 7889f8, b82caa, 2bceed, 6a8246, ee6119, 208003, 287943)

GVasp-v0.1.4

The changelogs for GVasp-v0.1.4 are summaried as follows:

• add support for Element Mn (5c3aff)

• use bump2verion to manage the version (ccf779)

• tailor PREC for -low option (ec46f8)

• fix some bugs (dca914, cd6ad4, 5c3aff, 196d6f)

GVasp-v0.1.4.alpha

The changelogs for GVasp-v0.1.4.alpha are summaried as follows:

• add support for Gamma point calculation (-G)

• add support for static calculation (-SP)

• add support for HSE calculations (-H)

• add fontsize interface

• add support for user-defined ticks (width and length)

• add support for legends specification

• use official recommend PAW potential as default

• show number of fix atoms rather than the relaxed atoms

• fix some bugs

GVasp-v0.1.3

The changelogs for GVasp-v0.1.3 are summaried as follows:

• add support for thermo-correction

• add support for DOS align

• add support for transform xsd with symmetry

• add high-symmetry points in band-plot

• add support for MAGMOM in INCAR

• add linewidth interface

• add suffix (-y/-n) for output sub-command

• add debug mode

• add LOGO

• fix some bugs

More detailed information can see here.

GVasp-v0.1.2

The changelogs for GVasp-v0.1.2 are summaried as follows:

• add support for surface energy and electrostatic interaction energy calculations

• add support for band-center calculation

• add alpha argument for fill method in dos plot task

• modify the behavior of multi-orbitals in dos plot task

• add support for elements list in dos plot task

• add support for rename figure saved in dos plot task

• check the sequential task state

• add support for DOSCAR generated by specifying LORBIT=10

• add K-points generation in band-structure calculation

• modify the k-number in z-direction for slab model

• add support for Pt and Co element

• docs translate to zh_CN

• fix some bugs

More detailed information can see here.

GVasp-v0.1.0

The changelogs for GVasp-v0.1.0 are summaried as follows:

• add support for ~ and /home/hui_zhou specifying the potdir

• add support for user-defined UValue-template

• add suppore for vdw, sol, gamma, nelect calculations

• add suppore for workfunc submit and plot

• add continuous option for [opt, chg, dos]

• format the traceback

• modify the permission of the default setting files

• auto-completion

• fix some bugs

More detailed information can see here.

GVasp-v0.0.3

The v0.0.3 version of GVasp, changelogs are summaried as follows:

• add support for user-defined INCAR and submit.script template
• add support for low option
• add support for Sequential Task [chg, dos]
• add support for charge_analysis
• add support for transformation from output to xsd file
• modify the generate_info
• add some elements support
• fix some bugs

More detailed information can see here.

GVasp-v0.0.2

The v0.0.2 version of GVasp, changelogs are summaried as follows:

• modify the name from QVasp to GVasp
• add support for generating fort.188
• use function to get the include path
• add (N, F, P, S, Cl, Cr, Zn, Ga, Br) element in element.yaml
• fix many bugs
• optimize performance
• update README && docs

More detailed information can see here.

GVasp-v0.0.1

The v0.0.1 version of GVasp, which is a quick post-process for resolve or assistant the VASP calculations and can provide help in four kinds of tasks:

• generate inputs
• visualize trajectory
• plot interface
• charge related work

More detailed information can see here.