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Merged
avishart merged 194 commits into from
Sep 23, 2025
Merged

Update master to version 7.2.0 #10

avishart merged 194 commits into from
Sep 23, 2025

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@avishart avishart commented Sep 23, 2025

Update the master branch to the newest version (7.2.0) from the activelearning branch.

avishart added 30 commits October 27, 2024 19:18
@avishart
New version
6c6e5c3
@avishart
Debug concatenate of constraints
370d99c
@avishart
Make a function that gets the data from database
c5d4db7
@avishart
Get atoms from database and use a new write function
5eaf2b9
@avishart
Enable get_uncertainty from StoredDataCalculator
a62a90a
@avishart
Relocate NEB methods and make structure class
19b23ec
@avishart
Make optimization methods for active learning
904f9ef
@avishart
Relocate the acquisition function classes
9af796f
@avishart
Make a general active learning class and construct previous used clas…
287198b 
…ses from that
@avishart
Make a general active learning class and construct previous used clas…
6fdc680 
…ses from that
@avishart
Make an argument for the minimum needed data points
efa8050
@avishart
Change README
d081021
@avishart
Save calculation results in info
2a57c74
@avishart
Update docstring and make None trajectory possible
0a77ff7
@avishart
Change Bayesian optimzation to active learning
fb0c242
@avishart
Make None as default possible
ce9064b
@avishart
Ensure properties are saved in structures
a210b24
@avishart
Save results in info and use get_all in method
667fb50
@avishart
Have matplotlib as optional package
0fdf2b4
@avishart
Make useful plots
64a900c
@avishart
Update and make tests
c21db95
@avishart
Update README
f6d770c
@avishart
Debug FixBondLengths
2429c55
@avishart
Do not use constraint in annealing
e3eaf1e
@avishart
Make a proper copy of constraints and optimize without FixBondLengths
6225648
@avishart
Use global random seed
8d52fba
@avishart
Debug to README
ff91c1a
@avishart
Broadcast the prediction
cc215be
@avishart
Broadcast the method by using structures
98a263b
@avishart
Minor change in plot
de22cfe
avishart added 29 commits August 1, 2025 14:33
@avishart
Correct scale_fmax docstring
57eb4d0
@avishart
Use 5 local steps in extra_initial_data
70ad052
@avishart
Use max steps in parallel method and not sum
d8fd74a
@avishart
Change default reuse_data_local to False
3b71d8d
@avishart
Use cutoff for RepulsionCalculator as default
77cbb52
@avishart
Reduce scale_fmax if structure is in database
1f4fbeb
@avishart
Implement cutoff and activation functions
bfac099
@avishart
Maximum allowed uncertainty for BOCalculator
920d1df
@avishart
Implement calculation of predicted covariance matrix
bea2262
@avishart
Implement max_unc and trust distance for global search
d2157ac
@avishart
Use last two structures in local optimization
42a0547
@avishart
Debug saving of mlcalc
ba83828
@avishart
Implement max_unc and dtrust in global optimization together with arg…
ed52f60 
…ument to restrict initial opt
@avishart
Implement max_unc and dtrust in global optimization together with res…
dddf997 
…tart and initial structure
@avishart
Use string or bool for database_reduction
913b58b
@avishart
Do not use restart structure for adsorption with annealing as default
be09d36
@avishart
Adapt to new changes in ASE
6eb5742
@avishart
More adoptions to new ASE version
f2d593c
@avishart
More adoptions to the new ASE version
85fc241
@avishart
Adopt to new ASE version in NEB
bd99264
@avishart
Debug restart of last structures
cb4f90e
@avishart
New version
d6c6b55
@avishart
Use the maximum energy instead of the first as in literature
78c1839
@avishart
Implement AvgEWNEB as an option for neb_method
cd25635
@avishart
Only use one local step in extra initial data
0d4a8ba
@avishart
Add one extra argument in example
ca6ee93
@avishart
Extra information about the NEB interpolation
fd2c5a6
@avishart
ASE comment
a54709d
@avishart
Minor README correction
6f9ed83
@avishart avishart merged commit 1d9b605 into master Sep 23, 2025
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2 participants

@avishart