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uw-cmg
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StructOpt_modular
A flexible and modular Structure Optimization suite for combining experimental data with energy simulations to create atomic structures.
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move the logic of checking the V(k) file into one fuction
#55
jjmaldonis
closed
7 years ago
1
Make the .fitness functions automatically take their individual
#54
jjmaldonis
opened
7 years ago
0
Decouple parameters from `logging`
#53
jjmaldonis
closed
7 years ago
1
Print warning when the user and StructOpt disagree on the number of cores to use
#52
jjmaldonis
closed
8 years ago
1
Cluster rotate
#51
zhongnanxu
closed
8 years ago
0
Input cleanup
#50
zhongnanxu
closed
8 years ago
0
Adaptation
#49
zhongnanxu
closed
8 years ago
0
Parallelism
#48
jjmaldonis
closed
8 years ago
0
fix individual.copy to contain all the other relevant values
#47
jjmaldonis
closed
8 years ago
0
Have lammps.py always copy input files for keep_files = True
#46
zhongnanxu
closed
7 years ago
2
Logging
#45
jjmaldonis
closed
8 years ago
0
Figure out how population.replace and .allgather work -- can we reduce them?
#44
jjmaldonis
closed
8 years ago
1
move output relaxation files into logging directory?
#43
jjmaldonis
closed
8 years ago
0
see #37: wrote better logger initializers; ...
#42
jjmaldonis
closed
8 years ago
0
added genealogy tracking and printing;
#41
jjmaldonis
closed
8 years ago
0
initialized the fitness logger -- BE CAREFUL it needs to be deleted a…
#40
jjmaldonis
closed
8 years ago
0
Mutations
#39
zhongnanxu
closed
8 years ago
0
Moved sphere.py tools into structopt/tools
#38
zhongnanxu
closed
8 years ago
0
Implement logging throughout postprocessing methods when desired
#37
jjmaldonis
closed
8 years ago
0
bugfixes for master and start of logging implementation
#36
jjmaldonis
closed
8 years ago
0
Generators
#35
zhongnanxu
closed
8 years ago
0
delete one of the .generation variables so there is only one
#34
jjmaldonis
closed
8 years ago
0
changed selection functions to not include a random probability of ac…
#33
jjmaldonis
closed
8 years ago
0
More robust lammps error checking
#32
zhongnanxu
closed
8 years ago
0
Parameters
#31
zhongnanxu
closed
8 years ago
0
TXF: Genealogy Tree Issue
#30
cmgtam
closed
8 years ago
1
TXF: StructOpt atoms too close for VASP
#29
cmgtam
closed
8 years ago
1
TXF: syntax error reported
#28
cmgtam
closed
8 years ago
1
TXF: occasionally structopt will fail on multiple cores on a single node
#27
cmgtam
closed
7 years ago
3
TXF: Running VASP with ASE
#26
cmgtam
closed
8 years ago
1
TXF: Submitting Mutations
#25
cmgtam
closed
8 years ago
1
TXF: 1 percent of lammps runs with bad energies
#24
cmgtam
closed
7 years ago
0
ENH: Add functionality for Defect structure type
#23
jjmaldonis
closed
7 years ago
1
ENH: add genealogy tracking
#22
jjmaldonis
closed
8 years ago
0
BUG: Add assertion statements throughout code to ensure things are working
#21
jjmaldonis
closed
8 years ago
0
ENH: allow the population to be sorted by implementing <, >, ==, etc for individuals based on their total fitness values
#20
jjmaldonis
closed
8 years ago
0
BUG: Running with LAMMPS keep_files=False causes hangup
#19
zhongnanxu
closed
8 years ago
1
ENH: Implement crossover schemes analogous to selection schemes
#18
jjmaldonis
closed
8 years ago
1
BUG: Figure out how to consistently name files/classes/functions and match them up with input parameter names
#17
jjmaldonis
opened
8 years ago
0
CRITICAL: Get the entire code to run in parallel with mpi4py
#16
jjmaldonis
closed
8 years ago
1
ENH: Add predators if necessary
#15
jjmaldonis
closed
8 years ago
1
ENH: Add fingerprinters if necessary
#14
jjmaldonis
closed
8 years ago
1
ENH: Only run crossover and mutate if generation > 1
#13
zhongnanxu
closed
8 years ago
0
CRITICAL: Add multi-core functionality for LAMMPS
#12
zhongnanxu
closed
8 years ago
1
ENH: Add generation functions
#11
zhongnanxu
closed
8 years ago
2
BUG: Add assertions of probabilities > 1.0
#10
zhongnanxu
closed
7 years ago
0
ENH: Update convergence criteria to maxgen
#9
zhongnanxu
closed
8 years ago
2
TEST: perform tests on lammps.py and structopt_lammps.py
#8
zhongnanxu
opened
8 years ago
0
TEST: test hard-sphere cutoff relaxation method
#7
jjmaldonis
opened
8 years ago
2
ENH: add more selections, crossovers, mutations, and predators
#6
jjmaldonis
closed
8 years ago
0
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