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27 Open 5 Closed
27 Open 5 Closed
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Issues list

Compiling error using python 3.13
#40 opened Dec 17, 2024 by JuntingYu1996
1
Throw exceptions when grid zones are too few
#33 opened May 17, 2024 by mchandra
Lattice minimization support to reset the basis to adjust G-sphere
#30 opened Aug 9, 2023 by fadelm
Visualization tools/interfaces good first issue Good for newcomers
#29 opened Mar 23, 2023 by shankar1729
1
Symmetrization of atomic density matrices
#28 opened Feb 16, 2023 by shankar1729
pymatgen interface
#27 opened Feb 16, 2023 by joshquinton
Fixed atoms, lattice directions and constraints in relax/dynamics
#25 opened Jan 31, 2023 by shankar1729
Implement Coulomb truncation (non-periodic support)
#24 opened Jan 29, 2023 by shankar1729
Implement vdW non-local electronic functionals
#23 opened Jan 29, 2023 by shankar1729
Implement vdW correction functionals
#22 opened Jan 29, 2023 by shankar1729
Implement DFT+U support
#21 opened Jan 29, 2023 by shankar1729
Implement meta-GGA support
#20 opened Jan 29, 2023 by shankar1729
2
Implement exact exchange and hybrid functionals
#19 opened Jan 29, 2023 by shankar1729
Wannier functions, tight-binding models
#17 opened Jan 12, 2023 by mchandra
DFPT and phonons
#16 opened Jan 12, 2023 by mchandra
Ultrasoft / PAW support
#15 opened Jan 12, 2023 by mchandra
Variational electronic minimization
#14 opened Jan 12, 2023 by mchandra
Charge densities that can be converted into CHARGCARS (for DDEC6)
#12 opened Jan 12, 2023 by mchandra
Post processing hooks: DOS etc.
#11 opened Jan 12, 2023 by mchandra
Empty-states, BerkeleyGW interface
#10 opened Jan 12, 2023 by mchandra
Grand canonical DFT
#9 opened Jan 12, 2023 by mchandra
Solvation
#8 opened Jan 12, 2023 by mchandra
Tutorials, ported from JDFTx and use to identify missing features good first issue Good for newcomers
#7 opened Jan 12, 2023 by mchandra
Error handling mechanism: catch exceptions and report meaningful errors to users
#6 opened Jan 12, 2023 by mchandra
Pseudopotential repositories
#5 opened Jan 12, 2023 by mchandra
1
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