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PhasesResearchLab
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prlworkflows
High-throughput workflows and scripts for the Phases Research Lab with atomate
MIT License
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Add volumes on EV curve automatically after static calculations to center the minimum?
#26
bocklund
opened
6 years ago
1
Add finite differences phonon calculations
#25
bocklund
closed
6 years ago
0
Automatically do the Debye calculation for comparison with phonon in phonon QHA
#24
bocklund
opened
6 years ago
0
Phonon: be able to set smearing automatically based on the presence of a gap in the static eDOS
#23
bocklund
opened
6 years ago
1
Thermal electronic: verify that it's correct
#22
bocklund
opened
6 years ago
0
Quasiharmonic: Make a Firework/QHA workflow for Debye
#21
bocklund
closed
6 years ago
4
Debye: use analytical expressions for S_vib and Cv_vib
#20
bocklund
opened
6 years ago
0
Thermal electronic: clean up and understand `get_dos` function
#19
bocklund
opened
6 years ago
0
Quasiharmonic: implement a phonon method as an input to the quasiharmonic
#18
bocklund
closed
6 years ago
2
Debye: check different EOS for stability using the Debye model
#17
bocklund
opened
6 years ago
1
Gibbs workflow fails if OPTIMIZE config is set to False
#16
bocklund
closed
6 years ago
0
fixed optimization in gibbs wf and added ability for user to change E…
#15
mxf469
closed
6 years ago
0
FIX: Update PRLStaticSet to conform to MP for PRL Gibbs wf
#14
bocklund
closed
7 years ago
0
TST/MAINT: Refactor workflow tests and test fw_spec powerup
#13
bocklund
closed
7 years ago
0
Update PRLStaticSet to take the same options as MPStaticSet
#12
bocklund
closed
7 years ago
1
ENH: Relaxation workflows and PRL VASP input sets
#11
bocklund
closed
7 years ago
3
Merge SQS branch
#10
bocklund
closed
7 years ago
1
Sqs rebase - tests that travis CI is working as intended
#9
bocklund
closed
7 years ago
1
ENH: Add equivalence to SQS object
#8
bocklund
closed
7 years ago
0
New enum
#7
mxf469
closed
7 years ago
3
Enumerate_sqs
#6
mxf469
closed
7 years ago
2
scale_volume is corrected using law of mixing in sqs.py
#5
mxf469
closed
7 years ago
0
Custom relaxation workflow
#4
bocklund
closed
7 years ago
2
Write a prl_powerup to apply agreed upon settings
#3
bocklund
closed
7 years ago
1
Write a symmetry checking firetask and powerup to apply it
#2
bocklund
closed
7 years ago
2
Refactor SQS object
#1
bocklund
closed
7 years ago
1