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zadorlab
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sella
A Python software package for saddle point optimization and minimization of atomic systems.
https://www.ecc-project.org/
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Inconsistency in Eq(22) between Paper and Bofill's 2003 TS-BFGS Correction
#52
yinkaaiwu
closed
1 week ago
2
FrechetCellFilter not compatible with Sella
#51
corinwagen
opened
1 month ago
2
[Discussion] Sella Falling into Local Minima During Transition State Search: Questions and Issues
#50
yinkaaiwu
closed
1 month ago
6
[Discussion] How can one restart Sella calculation ?
#49
QuantumMisaka
closed
1 week ago
3
Create py.typed
#48
Andrew-S-Rosen
closed
1 month ago
1
Remove deprecated `force_consistent` parameter
#46
Andrew-S-Rosen
closed
1 month ago
0
Minimal example of N2 with EMT or LJ leads to a crash
#45
Andrew-S-Rosen
opened
4 months ago
0
Incompatibility with dev version of ASE due to removal of deprecated `force_consistent` keyword argument
#44
Andrew-S-Rosen
closed
1 month ago
0
changed np.infty to np.inf
#43
juditzador
closed
5 months ago
0
AttributeError: `np.infty` for Numpy 2.0
#42
kimrojas
closed
5 months ago
0
Internals bug
#41
juditzador
closed
5 months ago
0
Internal coordinates issue for coordination complexes with unbound ligands
#40
samblau
closed
5 months ago
5
from jax.config import config is deprecated
#39
sylvester-zhang
closed
4 months ago
3
sella is broken with `master` branch of ASE
#38
Andrew-S-Rosen
closed
7 months ago
0
Use keyword argument names in `Optimizer` `__init__`
#37
Andrew-S-Rosen
closed
7 months ago
11
Support `jax>=0.4.25`
#36
Andrew-S-Rosen
closed
9 months ago
0
sella does not work with `jax>=0.4.25`
#35
Andrew-S-Rosen
closed
9 months ago
0
Issue with constrained optimization in Sella
#34
csoulie
closed
1 year ago
2
Error installing from source on ARM Mac
#33
stenczelt
opened
1 year ago
0
Translation and rotation internal coordinates (TRICs) not working properly
#32
samblau
opened
1 year ago
1
Optimization with Fragments Raising Error.
#31
mgt16-LANL
closed
1 year ago
2
Question about relaxed PES scan with Sella
#30
yangyinuo823
closed
1 year ago
5
dihedral range bug?
#29
wenyan4work
opened
1 year ago
0
Constrained optimization diverging during hessian update.
#28
tdprice-858
closed
1 year ago
0
question about convergence criterion when inequality constraints are imposed
#27
wenyan4work
opened
1 year ago
0
IRC failing to converge
#26
Youbin-K
opened
1 year ago
0
Add `keep_going` keyword argument to IRC
#25
ehermes
closed
1 year ago
1
Add trajectory field to Sella object
#24
ehermes
closed
1 year ago
5
Make `Optimizer.trajectory` accessible
#23
Andrew-S-Rosen
closed
1 year ago
2
The `trajectory` class variable is not accessible when using `Sella`
#22
Andrew-S-Rosen
closed
1 year ago
12
Add the ability to define custom internal coordinates and constraints
#21
ehermes
closed
1 year ago
0
IRC failing to converge with IRCInnerLoopConvergenceFailure
#20
Youbin-K
opened
1 year ago
2
Add external Hessian function calculation to Sella
#19
ehermes
closed
1 year ago
2
IRC calculation fails under rare circumstances
#18
LouieSlocombe
opened
1 year ago
2
increment version to 2.2.1
#17
mjohnson541
closed
1 year ago
0
Issue Installing Sella from Source
#16
mjohnson541
closed
1 year ago
7
Make IRC forward/reverse direction choice deterministic
#15
mjohnson541
closed
1 year ago
1
IRC Failing to Converge Silently on Constrained Slab TSs
#14
mjohnson541
opened
2 years ago
4
Tests require compiler due pyximport usage
#13
awvwgk
closed
2 years ago
9
PyPI release tags are not present in repository
#12
awvwgk
closed
2 years ago
2
TypeError during sella optimization
#11
PattanaikL
closed
2 years ago
3
Test issue, please ignore
#10
ehermes
closed
2 years ago
0
Calculate gradient before diag in IRC
#9
ehermes
closed
2 years ago
0
Error while running IRC
#8
PattanaikL
closed
2 years ago
7
Bootstrap numpy installation in setup.py
#7
mist714
closed
3 years ago
0
Fix setup to install Sella successfully through pip
#6
mgierada
closed
3 years ago
0
Implement internal coordinates
#5
ehermes
closed
4 years ago
0
constrains in IRC
#4
GengSS
opened
4 years ago
3
Create unit tests
#3
ehermes
opened
5 years ago
0
V0.1
#2
ehermes
closed
5 years ago
0
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