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epfl-theos
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koopmans
Implementation of Koopmans-compliant functionals in Quantum ESPRESSO
https://koopmans-functionals.org
GNU General Public License v2.0
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The defoult choice between open vs periodic boundary condition should not depend on the `calculate_alpha` keyword
#229
nscolonna
opened
1 month ago
0
KIPZ with a guess value of alpha not running the minimization in the final scf calculation
#228
nscolonna
opened
1 month ago
0
Bug fix in projwfc calculator
#227
nscolonna
opened
1 month ago
0
spin polarized calculation with DFPT workflow
#226
nscolonna
opened
4 months ago
2
Ensuring NumPy 2.0 compatibility
#225
elinscott
closed
4 months ago
1
Add CrI3 tutorial (spin-polarised kcp calculation)
#224
nscolonna
closed
2 weeks ago
4
Bug fix in setting the number of electrons in kcp in spin-polarized calculations
#223
nscolonna
closed
4 months ago
0
Unintuitive behavior of `SettingsDict`
#222
GeigerJ2
opened
5 months ago
2
PR for comparing changes during hackaton
#221
GeigerJ2
closed
1 week ago
0
Refactor to run all calculations in separate directories
#220
elinscott
closed
3 weeks ago
2
kcp.x error
#219
similt
closed
7 months ago
3
Different allocation of resources for primitive & supercell calculations
#218
elinscott
closed
7 months ago
2
Fixing bugs in Ang to Bohr conversion when reading cell and atomic positions
#217
elinscott
closed
9 months ago
0
Updating reference to Linscott et al. (2023)
#216
elinscott
closed
10 months ago
0
About Metal-doped semiconductor
#215
makhlouf
closed
10 months ago
2
Error when running koopmans from within a directory that is a symlink
#214
similt
opened
11 months ago
9
Support for 1D and 2D systems with kcp.x
#213
elinscott
opened
12 months ago
1
Adding version information to kwf files
#212
elinscott
closed
1 year ago
1
changed from_scratch handling in the trajectory wf
#211
schuyann
closed
1 year ago
0
new check_if_bin2xml_routine
#210
schuyann
closed
1 year ago
0
Decouple scf and w90 (nscf) kgrid in dfpt workflow
#209
nscolonna
closed
1 year ago
1
Updated license to GPLv2
#208
elinscott
closed
1 year ago
0
Add submodules to releases
#207
elinscott
opened
1 year ago
0
update qe submodule to version 7.2
#206
nscolonna
closed
1 year ago
0
Updating convergence machinery
#205
elinscott
closed
1 year ago
1
Easier plotting of real space densities
#204
schuyann
closed
1 year ago
0
Updated references
#203
elinscott
closed
1 year ago
1
Introducing offset_nscf
#202
degennar
closed
1 year ago
2
Allowing to compute only the DOS during a DFT bands workflow
#201
degennar
closed
1 year ago
0
Defaults for ecutwfc and ecutrho
#200
elinscott
opened
1 year ago
0
Parsing of ml weights
#199
schuyann
closed
1 year ago
0
Automated wannierization
#198
elinscott
opened
1 year ago
1
Add a CITATION.cff file
#197
elinscott
closed
1 year ago
0
pw2wannier90 fails if too many tasks
#196
nscolonna
opened
1 year ago
3
Adding a mixing parameter for the screening parameters
#195
elinscott
closed
1 year ago
0
Performing DFPT on a coarser grid
#194
elinscott
closed
1 year ago
2
diago_full_acc should be True for NSCF calculations
#193
elinscott
opened
1 year ago
0
Add CITATIONS.cff file
#192
elinscott
closed
1 year ago
1
License mismatch
#191
elinscott
closed
1 year ago
0
More helpful error message when trying to run koopmans with mpirun
#190
elinscott
opened
2 years ago
0
Updated KCP and ASE submodules
#189
elinscott
closed
2 years ago
0
Change wannier90 syntax
#188
elinscott
closed
1 year ago
0
Remove non-robust "algebraic parsing"
#187
elinscott
closed
1 year ago
0
Bugfixes in preparation for conda release
#186
elinscott
closed
1 year ago
1
Removing sphinx directives from README.rst
#185
elinscott
closed
2 years ago
0
Decentralizing QE
#184
elinscott
closed
2 years ago
3
Make the kcw syntax clearer
#183
elinscott
opened
2 years ago
0
Bugfix: NaN in the wfc_centers and spreads when compiling with gfortran 2017
#182
nscolonna
closed
2 years ago
0
Bugfix to readthedocs.yml
#181
elinscott
closed
2 years ago
1
Modify Pseudopotential description in docs
#180
nscolonna
closed
2 years ago
1
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