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aiidateam
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aiida-sssp-workflow
sssp verification workflows
MIT License
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Store too many output files that exceed disk quota
#144
unkcpz
closed
2 years ago
0
delta factor use value per atom in convergence workflow
#143
unkcpz
closed
2 years ago
0
In delta convergence, the delta value should be per atom.
#142
unkcpz
closed
2 years ago
0
skip bands related wokchains clean for precheck run
#141
unkcpz
closed
2 years ago
0
return nc, us, paw as psp_type
#140
unkcpz
closed
2 years ago
0
bands protocol kpoints distance set 0.1 -> 0.15
#139
unkcpz
closed
2 years ago
0
bands suffer from caching issue too
#138
unkcpz
closed
1 year ago
3
bands calculation for bands distance using symmetry reduction
#137
unkcpz
closed
2 years ago
0
add an extra clean workdir right after accuracy verification
#136
unkcpz
closed
2 years ago
1
parse more pseudo info from standard filename
#135
unkcpz
closed
2 years ago
1
neglect some oscillation negative frequencies
#134
unkcpz
closed
2 years ago
0
Set ndiag=1 for atomic calculation
#133
unkcpz
closed
2 years ago
0
Caching should not in DEFAULT_PROPERTIES_LIST
#132
unkcpz
closed
2 years ago
0
atomic npool parallelization set to 1
#131
unkcpz
closed
2 years ago
0
atomic calculation npool not working again.
#130
unkcpz
closed
2 years ago
0
Using ph caching to control if rerun pw from scratch of phonon verify
#129
unkcpz
closed
1 year ago
0
helper_phonon_frequencies_difference neglect some oscillation negative frequencies
#128
unkcpz
closed
2 years ago
0
Set dual depend on elements and confs in delta and bands measure
#127
unkcpz
closed
2 years ago
0
bands and delta accuracy workflow not properly set dual value
#126
unkcpz
closed
2 years ago
0
♻️ Refactoring: using expose inputs to simplify all workflows
#125
unkcpz
closed
2 years ago
1
move utils function to Mixin tool class i.e. get_protocol
#124
unkcpz
opened
2 years ago
0
Able to set wavefunction cutoff and skip to rho test only
#123
unkcpz
closed
2 years ago
0
First wfc cutoff test with fix dual
#122
unkcpz
closed
2 years ago
0
nitrides for delta measure of lanthanides
#121
unkcpz
closed
2 years ago
1
The verification need to run on oxygen and nitrigen first to get the helper-pseudo for O and N
#120
unkcpz
closed
2 years ago
1
Make structure configuration key Enum type
#119
unkcpz
opened
2 years ago
0
Add ref_check cutoff control protocol for 200vs300 calculation
#118
unkcpz
closed
2 years ago
0
Protocol schema check to terminate workflow elegently
#117
unkcpz
opened
2 years ago
0
Use current verification framework to easily add 300 v.s 200 cutoff check
#116
unkcpz
closed
2 years ago
1
Ph calculation sure the remote path is there
#115
unkcpz
closed
2 years ago
0
cleanup logger level and remove terminated clean for for evaluate workflow
#114
unkcpz
closed
2 years ago
0
Rename protocol name theos to acwf
#113
unkcpz
closed
2 years ago
0
delta measure of lanthanides also run on nitrides
#112
unkcpz
closed
2 years ago
1
using expose_input for all evaluate process
#111
unkcpz
closed
2 years ago
1
add mypy pre-commit for type checking
#110
unkcpz
opened
2 years ago
0
caching workflow: refactoring the _base logic and inputs parameters format
#109
unkcpz
closed
2 years ago
0
convergence caching workflow independent out
#108
unkcpz
closed
2 years ago
0
propagate birch manaurghan fit failed status to eos
#107
unkcpz
closed
2 years ago
0
use correct configuration in delta convergence
#106
unkcpz
closed
2 years ago
0
Using typical configurations all for convergence
#105
unkcpz
closed
2 years ago
0
Add daemon and nightly qe running tests
#104
unkcpz
opened
2 years ago
1
Correct absulute unit of cohesive energy convergence output
#103
unkcpz
closed
2 years ago
0
In residual volume evaluation the b0 unit need to be GPa
#102
unkcpz
closed
2 years ago
0
🚨 CRITICAL: The unit of bulk_modules B0 used in pressure convergence is wrong
#101
unkcpz
closed
2 years ago
0
Drop running delta on unaries for lanthanides
#100
unkcpz
closed
2 years ago
0
Cif renew of typical set
#99
unkcpz
closed
2 years ago
0
Fix npool=1 for atomic scf of cohesive energy evaluation
#98
unkcpz
closed
2 years ago
0
Bands distance deprecate `nosym` and using weight from kpoints
#97
unkcpz
closed
2 years ago
0
Set npool of atomic calculation fixed to 1 for no para over kpoints
#96
unkcpz
closed
2 years ago
1
delta_analyze use wrong reference structure for lanthanides nitrides
#95
unkcpz
closed
2 years ago
0
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