Ecosyste.ms: Issues

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GitHub / wannier-berri/wannier-berri issues and pull requests

#240 - SystemSparse

Pull Request - State: closed - Opened by stepan-tsirkin over 1 year ago - 1 comment

#238 - allowed evaluation of multiple sets of Fermi levels in one calculatio…

Pull Request - State: closed - Opened by stepan-tsirkin over 1 year ago - 2 comments

#237 - Numba problem : cannot import name 'npdatetime_helpers' from 'numba.np'

Issue - State: closed - Opened by HeejuKim95 over 1 year ago - 5 comments

#234 - allowed evaluation of multiple sets of Fermi levels in one calculatio…

Pull Request - State: closed - Opened by stepan-tsirkin over 1 year ago - 1 comment

#233 - Tetrahedron grids

Pull Request - State: closed - Opened by stepan-tsirkin over 1 year ago - 1 comment

#232 - fixed a bug for tetrahedron method

Pull Request - State: closed - Opened by stepan-tsirkin over 1 year ago - 1 comment

#231 - fixed the tetrahedron method to be more accurate with der=0

Pull Request - State: closed - Opened by stepan-tsirkin over 1 year ago

#230 - Symmetric Tetrahedron method for trigonal lattices

Pull Request - State: closed - Opened by stepan-tsirkin over 1 year ago - 2 comments

#229 - also avoid double checks for lint and codecov

Pull Request - State: closed - Opened by stepan-tsirkin almost 2 years ago

#228 - modified ci.yml to avoid double builds

Pull Request - State: closed - Opened by stepan-tsirkin almost 2 years ago - 1 comment

#227 - added python 3.11 testing

Pull Request - State: closed - Opened by stepan-tsirkin almost 2 years ago - 2 comments

#226 - allowed avoid writing frmsf files

Pull Request - State: closed - Opened by stepan-tsirkin almost 2 years ago - 1 comment

#225 - Berry curvature $\Omega_{n,z}$(k)

Issue - State: open - Opened by Guangzongxing almost 2 years ago - 4 comments

#224 - refactoring ??_R

Pull Request - State: closed - Opened by stepan-tsirkin almost 2 years ago - 1 comment

#222 - fix install_requires

Pull Request - State: closed - Opened by jimustafa almost 2 years ago

#219 - AHC value 10x large since version 0.13

Issue - State: closed - Opened by AbhirupRK almost 2 years ago - 5 comments

#218 - Change the attribute KpointBZ._max into a lazy property

Pull Request - State: closed - Opened by jhryoo almost 2 years ago - 2 comments

#217 - Boosting speed in run.py

Pull Request - State: closed - Opened by jhryoo almost 2 years ago - 6 comments

#216 - Fix an edge case in DynamicCalculator

Pull Request - State: closed - Opened by jhryoo almost 2 years ago - 1 comment

#213 - fixed spglib<2

Pull Request - State: closed - Opened by stepan-tsirkin about 2 years ago - 3 comments

#212 - added test python 3.10, removed 3.7

Pull Request - State: closed - Opened by stepan-tsirkin about 2 years ago - 1 comment

#211 - Bump protobuf from 3.20.1 to 3.20.2

Pull Request - State: closed - Opened by dependabot[bot] about 2 years ago - 2 comments
Labels: dependencies

#208 - Unexpected error in interpolating bands in wannier berri

Issue - State: closed - Opened by subhadipniser333 over 2 years ago - 1 comment
Labels: duplicate

#206 - Magnetic symmetry from spglib

Issue - State: open - Opened by jaemolihm over 2 years ago - 1 comment

#205 - Fix ray cluster script for pbs, add num-cpus-per-node argument

Pull Request - State: closed - Opened by jaemolihm over 2 years ago - 1 comment

#204 - Make GPAW tests work

Issue - State: closed - Opened by jaemolihm over 2 years ago

#203 - Solved index issue in the FPLO Hamiltonian reading function.

Pull Request - State: closed - Opened by philipp-eck over 2 years ago - 3 comments

#202 - Fix use of factor in static calculators

Pull Request - State: closed - Opened by jaemolihm over 2 years ago - 3 comments

#201 - factor in calculators are not respected

Issue - State: closed - Opened by jaemolihm over 2 years ago - 3 comments
Labels: bug

#200 - Generalized derivatives of Energy.

Issue - State: closed - Opened by Liu-Xiaoxiong over 2 years ago - 1 comment

#199 - typo in vaspspn

Pull Request - State: closed - Opened by stepan-tsirkin over 2 years ago - 1 comment

#198 - error reading wannier90_hr.dat

Issue - State: closed - Opened by tpyang over 2 years ago - 1 comment

#197 - Implement shift current and injection current via Calculator

Pull Request - State: closed - Opened by jaemolihm over 2 years ago - 2 comments

#196 - Result depends on NKFFT

Issue - State: open - Opened by jaemolihm over 2 years ago - 3 comments

#195 - Allow running tests without gpaw and ase

Pull Request - State: closed - Opened by jaemolihm over 2 years ago - 8 comments

#194 - about Spin Berry curvature

Issue - State: closed - Opened by yanfengge over 2 years ago - 2 comments

#193 - ValueError: the difference between read

Issue - State: closed - Opened by ngohainc over 2 years ago

#192 - fixed bug

Pull Request - State: closed - Opened by stepan-tsirkin over 2 years ago - 1 comment

#191 - Phonons

Pull Request - State: closed - Opened by stepan-tsirkin over 2 years ago - 5 comments

#190 - Solving memory problems in large systems: better choice of NKFFT?

Issue - State: open - Opened by jaemolihm over 2 years ago - 3 comments

#189 - question about spin hall conductivity using TBmodels or PythTB

Issue - State: open - Opened by hahArcher1 over 2 years ago - 6 comments

#188 - utils.postw90

Pull Request - State: closed - Opened by stepan-tsirkin over 2 years ago - 5 comments

#187 - removed old poster

Pull Request - State: closed - Opened by stepan-tsirkin over 2 years ago

#186 - Not enough memory

Issue - State: open - Opened by ngohainc over 2 years ago - 4 comments

#185 - Easy access to k-points

Pull Request - State: closed - Opened by stepan-tsirkin over 2 years ago - 1 comment

#184 - tabulation of Berry connection

Pull Request - State: closed - Opened by stepan-tsirkin over 2 years ago - 1 comment

#183 - Fixing requrements for versions of packages

Pull Request - State: closed - Opened by stepan-tsirkin over 2 years ago - 3 comments

#182 - the error for wannier90.spn created by vaspspn.py

Issue - State: closed - Opened by hahArcher1 over 2 years ago - 1 comment

#181 - The errors of vaspspn.py

Issue - State: closed - Opened by hahArcher1 over 2 years ago - 2 comments

#179 - symmetrization of magnetic system works for multi_atom unit cells.

Pull Request - State: closed - Opened by Liu-Xiaoxiong over 2 years ago - 5 comments

#178 - Disable writing of frmsf

Issue - State: open - Opened by stepan-tsirkin over 2 years ago - 1 comment

#177 - rearrangement of 'qe' data

Pull Request - State: closed - Opened by Liu-Xiaoxiong over 2 years ago - 1 comment

#176 - Improve docstrings for smoother

Pull Request - State: closed - Opened by jaemolihm over 2 years ago - 1 comment

#175 - implemented more calculators.tabulate

Pull Request - State: closed - Opened by stepan-tsirkin over 2 years ago - 4 comments

#174 - problems with `ray` and `msgpack`

Issue - State: closed - Opened by stepan-tsirkin over 2 years ago

#173 - Add spglib and sympy to dependency

Pull Request - State: closed - Opened by jaemolihm over 2 years ago - 1 comment

#172 - release 0.13.0

Pull Request - State: closed - Opened by stepan-tsirkin over 2 years ago

#171 - Allow testing without installing ase and gpaw

Issue - State: closed - Opened by jaemolihm over 2 years ago - 2 comments

#170 - Make flake8 check stricter

Issue - State: closed - Opened by jaemolihm over 2 years ago

#169 - All Class in Static are children of `StaticCalculator`

Pull Request - State: closed - Opened by Liu-Xiaoxiong over 2 years ago - 3 comments

#168 - Change unit to SI

Pull Request - State: closed - Opened by Liu-Xiaoxiong over 2 years ago - 2 comments

#167 - Refactor tabulation calculators

Issue - State: open - Opened by jaemolihm over 2 years ago

#166 - typo in cumdos

Pull Request - State: closed - Opened by Liu-Xiaoxiong over 2 years ago - 1 comment

#165 - Fermiocean to calculator with doc

Pull Request - State: closed - Opened by Liu-Xiaoxiong over 2 years ago - 12 comments

#164 - allowed tabulation along a path using

Pull Request - State: closed - Opened by stepan-tsirkin over 2 years ago - 2 comments

#163 - separated the old API to a submodule

Pull Request - State: closed - Opened by stepan-tsirkin over 2 years ago - 1 comment

#162 - Cleanup

Pull Request - State: closed - Opened by stepan-tsirkin over 2 years ago - 4 comments

#161 - smoothwers in calculators

Pull Request - State: closed - Opened by stepan-tsirkin over 2 years ago - 4 comments

#160 - Release 0.12.0

Pull Request - State: closed - Opened by stepan-tsirkin over 2 years ago

#159 - Ase clean parameters and docstring

Pull Request - State: closed - Opened by stepan-tsirkin over 2 years ago - 1 comment

#158 - Organize formulas in fermiocean.py and change the units of conductivities to SI

Pull Request - State: closed - Opened by Liu-Xiaoxiong over 2 years ago - 2 comments

#157 - separated Systems to a submodule

Pull Request - State: closed - Opened by stepan-tsirkin over 2 years ago - 2 comments

#156 - Symmetrization of orbital magnetic moment. (BB_R and CC_R)

Pull Request - State: closed - Opened by Liu-Xiaoxiong over 2 years ago - 2 comments

#155 - Ase

Pull Request - State: closed - Opened by stepan-tsirkin over 2 years ago - 6 comments

#154 - Apply yapf to wannierberri, fix all flake8 errors

Pull Request - State: closed - Opened by jaemolihm over 2 years ago - 3 comments

#153 - Undefined variable in __sym_wann.py

Issue - State: closed - Opened by jaemolihm over 2 years ago - 1 comment

#151 - Apply yapf to tests, fix all flake8 errors

Pull Request - State: closed - Opened by jaemolihm over 2 years ago - 2 comments

#150 - Fix wrong symmetry of opt_shiftcurrent

Pull Request - State: closed - Opened by jaemolihm over 2 years ago - 1 comment

#149 - Script for ray for a PBS cluster is broken

Issue - State: closed - Opened by jaemolihm over 2 years ago - 14 comments

#148 - Automatic symmetry detection using spglib

Pull Request - State: closed - Opened by jaemolihm over 2 years ago - 2 comments

#147 - System_ase not defined but present in docstring

Issue - State: closed - Opened by jaemolihm over 2 years ago - 1 comment

#146 - Fix symmetry Group constructor to raise for an infinite group

Pull Request - State: closed - Opened by jaemolihm over 2 years ago - 2 comments

#145 - Remove symmetry Group initialization using strings

Issue - State: closed - Opened by jaemolihm over 2 years ago - 1 comment

#144 - GaAs symmetry in tests is wrong

Issue - State: closed - Opened by jaemolihm over 2 years ago

#143 - Fix Path when input k_nodes is a list of numpy arrays, add test

Pull Request - State: closed - Opened by jaemolihm over 2 years ago - 1 comment

#142 - Is tetrahedron integration implemented for optical conductivity

Issue - State: open - Opened by utf over 2 years ago - 1 comment

#141 - more tests with chirality and TR-braking

Pull Request - State: closed - Opened by stepan-tsirkin over 2 years ago - 3 comments

#140 - Cleanup test

Pull Request - State: closed - Opened by jaemolihm almost 3 years ago - 3 comments

#139 - Automatic calculation of symmetry and more symmetry-related features

Issue - State: open - Opened by jaemolihm almost 3 years ago
Labels: enhancement

#138 - Tabulation of spin Berry curvature

Pull Request - State: closed - Opened by jaemolihm almost 3 years ago - 2 comments

#137 - SHC formula is not valid if time reversal is broken

Issue - State: open - Opened by manxkim almost 3 years ago

#135 - Can not compute "Morb"

Issue - State: open - Opened by AbhirupRK almost 3 years ago - 6 comments

#129 - Symmetrization of Hamiltonian and atomic orbitalized Wannier function.

Issue - State: closed - Opened by hongyi-zhao almost 3 years ago - 3 comments

#127 - `run()` instead of `integrate()` and `tabulate()`

Pull Request - State: closed - Opened by stepan-tsirkin almost 3 years ago - 5 comments

#125 - Order in passing parameters.

Issue - State: closed - Opened by stepan-tsirkin almost 3 years ago - 3 comments

#111 - Add option to disable printing of K points

Pull Request - State: closed - Opened by jaemolihm almost 3 years ago - 2 comments

#99 - Issues in Path class

Issue - State: closed - Opened by jaemolihm almost 3 years ago - 9 comments

#96 - Code formatting, static code analysis

Issue - State: closed - Opened by jaemolihm almost 3 years ago - 2 comments

#89 - Symmetrization of Wannier Hamiltonian and matrices

Pull Request - State: closed - Opened by Liu-Xiaoxiong about 3 years ago - 13 comments