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Created date
ENH: Castep magnetic moments
!2464
· created
Jul 22, 2021
by
Vlad Cărare
22
updated
Nov 21, 2021
add get_opt_positions to get optimized structure for MOPAC optimization
!2460
· created
Jul 13, 2021
by
SingletC
3
updated
Sep 01, 2021
Draft: New XrayDebye class
!2459
· created
Jul 10, 2021
by
Anubhab Haldar
xrdebye-refactor
24
updated
Nov 18, 2021
ENH: Internal classes for optimization and MD
!2440
· created
Jun 23, 2021
by
Michael Walter
4
updated
Oct 30, 2023
Draft: Block db insert
!2438
· created
Jun 22, 2021
by
Jens Jørgen Mortensen
6
updated
Nov 07, 2022
Draft: Add anonymous formatting option for Formula objects
!2436
· created
Jun 21, 2021
by
Jens Jørgen Mortensen
2
updated
Jun 21, 2021
ENH: Phonons PDOS
2 of 2 checklist items completed
!2430
· created
Jun 10, 2021
by
Adam Jackson
12
updated
Jul 14, 2021
ENH: add atom_style molecular to io.lammpsdata
!2419
· created
May 20, 2021
by
Elton Carvalho
lammps
43
updated
Sep 26, 2023
QE IO updates: same atomic type with different psp
!2411
· created
May 12, 2021
by
FCMeng
4
updated
May 22, 2021
QE In/Out Updates
!2401
· created
May 03, 2021
by
Nathan Keilbart
7
updated
Jun 17, 2021
ENH: Remove restrictions on calc.results
!2395
· created
Apr 27, 2021
by
Andrew Peterson
4
updated
Feb 13, 2024
ENH: Add a Vasp locpot class/reader
!2393
· created
Apr 26, 2021
by
Nathan Keilbart
VASP
86
updated
Jul 16, 2021
WIP: OPLS (lammpsrun) calculator
!2372
· created
Apr 14, 2021
by
Michael Walter
updated
Oct 13, 2022
Draft: MD: typographic consistency in docstrings; use warnings module for warnings
!2365
· created
Apr 11, 2021
by
Ask Hjorth Larsen
3
updated
Apr 12, 2021
Draft: A simple way to test MPI-stuff
!2363
· created
Apr 09, 2021
by
Jens Jørgen Mortensen
3
1
updated
Apr 09, 2021
Draft: Make autoneb's to_use a list
!2351
· created
Apr 01, 2021
by
Sebastian Wellig
4
updated
Apr 06, 2021
Draft: Update ecosystem.rst
!2346
· created
Mar 30, 2021
by
Carles Martí
5
updated
Apr 01, 2021
Draft: Replace reference state dictionaries with richer Mapping objects
!2307
· created
Feb 26, 2021
by
Ask Hjorth Larsen
updated
Feb 26, 2021
Draft: Revise orientation handling for reading Gaussian output
!2306
· created
Feb 26, 2021
by
Sebastian Wellig
8
updated
Apr 07, 2021
Hubbard parameters for Espresso
!2295
· created
Feb 17, 2021
by
Pascal Thibaudeau
6
updated
Mar 24, 2021
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