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Update TURBOMOLE calculator 3 of 4 checklist items completed!3267
- Closed
updated -
Use f-strings for VASP `CalculationFailed` message 2 of 4 checklist items completed!3266
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ENH: Espresso: improved documentation 0 of 4 checklist items completed!3265
- Merged
- 3
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Fix `calculators` pipeline to be passed 1 of 1 checklist item completed!3264
- Merged
- 1
updated -
ENH: Espresso: write_fortran_namelist does not take "pw" as default binary 3 of 4 checklist items completed!3263
- Merged
- 3
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ase/ase: Issue 933, https://gitlab.com/ase/ase/-/issues/933 4 of 4 checklist items completed!3262
- Merged
- 1
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Fix ValueError while writing atoms with stress tensor to extxyz 4 of 4 checklist items completed!3261
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- Merged
- 1
- Approved
updated -
#1436 OpenMX Spin input write: Preserve the sign of magnetic moments in the collinear spin case. 0 of 1 checklist item completed!3259
- Merged
- 2
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#1436 OpenMX Spin input write: Preserve the sign of magnetic moments in the collinear spin case. 0 of 1 checklist item completed!3258
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extxyz writer customizable labels for calculator properties 4 of 4 checklist items completed!3257
- Merged
- 44
updated -
BUG: ONETEP pseudopotential guess finds too many entries 2 of 4 checklist items completed!3255
- Merged
- 5
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ENH: additional cards for Espresso write input 3 of 4 checklist items completed!3254updated
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Read CONTCAR/POSCAR with parallel=False in vasp_outcar_parsers.py to avoid parallel deadlock. 2 of 2 checklist items completed!3253
- Merged
- 2
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Make read_espresso_ph database friendly 4 of 4 checklist items completed!3252updated
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Use relative paths as-needed in `BaseProfile` 3 of 4 checklist items completed!3251
- Merged
- 2
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Fix trajectory MPI deadlock 2 of 4 checklist items completed!3250
- Merged
- 1
- 1
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Fix Poor2rich/rich2poor permutation 3 of 4 checklist items completed!3249
- Merged
- 3
updated -
Proposal: change the .center() function such that it always respect the axis parameter 3 of 3 checklist items completed!3248