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Addresses: Issue #9

!527 · created Jun 08, 2017 by username-removed-263547 master
- Merged
- 8
updated Jun 08, 2017
changed QMMM LRcutoff from center of mass-based to geometric center based

!525 · created Jun 07, 2017 by username-removed-559845 master
- Merged
- 0
updated Jun 09, 2017
Add possibility to mask out some directions in InhomogeneousNPTBerendsen.

!524 · created Jun 07, 2017 by username-removed-265766 master
- Merged
- 3
updated Jun 12, 2017
Moved update_labels() outside of atoms loop

!523 · created Jun 06, 2017 by username-removed-473205 master
- Merged
- 1
updated Jun 07, 2017
FIX: alat from CELL_PARAMETERS card was not read correctly. Sometimes it throws cast error.

!522 · created Jun 06, 2017 by username-removed-443576 master
- Merged
- 0
updated Jun 09, 2017
ase test --list now lists all tests

!521 · created Jun 06, 2017 by username-removed-71312 master
- Merged
- 0
updated Jun 06, 2017
Gui labels

!520 · created Jun 06, 2017 by username-removed-473205 master
- Merged
- 3
updated Jun 06, 2017
Fix reading VASP magnetization

!519 · created Jun 06, 2017 by username-removed-473205 master
- Merged
- 0
updated Jun 06, 2017
ENH: Eigenvalues/occupations property

!518 · created Jun 05, 2017 by username-removed-71312 master
- Merged
- 3
updated Jul 08, 2017
BUG: Fixes for two minor bugs in extended xyz output

!517 · created Jun 05, 2017 by username-removed-131198 master
- Merged
- 1
updated Jun 06, 2017
Fixed input generation for PBC with fract coordinates

!516 · created Jun 02, 2017 by username-removed-779804 master
- Merged
- 0
updated Jun 02, 2017
Correct link to preconditioner paper

!515 · created Jun 02, 2017 by username-removed-256065 master
- Merged
- 0
updated Jun 02, 2017
Added new gulp calculator

!514 · created May 31, 2017 by username-removed-779804 master
- Merged
- 0
updated Jun 02, 2017
Bug fix: ase.lattice modules entered infinite loop if miller indices were linearly dependent.

!513 · created May 30, 2017 by username-removed-265766 master
- Merged
- 1
updated May 30, 2017
ENH: vasp/create_input.py can find fallback POTCAR when setup is not given or wrong.

!512 · created May 30, 2017 by username-removed-646258 master
- Merged
- 14
updated Jun 13, 2017
ENH: an extended Turbomole calculator, new tests and docs

!511 · created May 23, 2017 by username-removed-709664 master
- Merged
- 19
updated Jul 28, 2017
MAINT: Calculator abinit.py: fix for abinit 8.2 reading number of SCF cycles.

!510 · created May 22, 2017 by username-removed-646258 master
- Merged
- 7
updated May 23, 2017
ENH: Extends the manner in which space group are read by one tag.

!509 · created May 16, 2017 by username-removed-256065 master
- Merged
- 1
updated May 22, 2017
BUG: VASP XML parser broken by recent changes.

!508 · created May 15, 2017 by username-removed-522312 master
- Merged
- 4
updated May 15, 2017
Use mic to get angles in periodic systems

!507 · created May 15, 2017 by username-removed-256065 master
- Merged
- 1
updated May 22, 2017

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