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pele-python
/
pele
Python energy landscape explorer
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Stargazers:
94
Watchers:
16
Issues:
43
Forks:
40
pele-python/pele Issues
How to only create a graph without a database?
Updated
a year ago
IndexError in disconnectivity_graph.py", line 643
Updated
a year ago
Missing an explicit mention to Cython dependency in documentation
Updated
3 years ago
import gmin_ as GMIN; No module named gmin_
Updated
4 years ago
Comments count
4
hungarian package installation
Updated
5 years ago
Comments count
3
Error writing the sqlite database file
Updated
5 years ago
Use Charged Molecule with (Charged?) LJ Potentials
Updated
5 years ago
Comments count
5
Conflict with munkres 1.1.2
Closed
5 years ago
Comments count
2
Error with GUI
Closed
5 years ago
Comments count
4
Error installing in ubuntu 18.04.1 LTS
Closed
5 years ago
Comments count
3
License for images?
Closed
6 years ago
Comments count
4
a
Closed
6 years ago
Query about Pele and McPele
Updated
6 years ago
Installation errors on MacOS X
Updated
7 years ago
Comments count
4
Ceres solver
Updated
8 years ago
Comments count
1
Parallelization
Updated
8 years ago
Combined distance policy
Updated
8 years ago
findTransitionState should not default to assuming a cluster
Updated
9 years ago
Comments count
2
Get a DOI code for pele
Updated
9 years ago
Comments count
1
FindLowestEigenvector cannot set parameter from system class
Closed
9 years ago
Comments count
1
Minimizer associated with NEB
Closed
9 years ago
Comments count
3
Matplotlib update to version 2.0
Updated
9 years ago
Comments count
4
NEB force: energy calculation
Updated
10 years ago
Comments count
1
adjustk_freq
Updated
10 years ago
setup.py parallel compiling
Closed
10 years ago
Comments count
11
Replace NotImplementedError with abstract base classes where appropriate
Closed
10 years ago
Comments count
4
Revert recent changes
Closed
10 years ago
Comments count
1
Get rcut from potential (and pass it on to cell lists?)
Closed
10 years ago
Comments count
2
Incorrect arguments to BHRunner
Closed
10 years ago
Comments count
2
remove pele.transition_states._NEB_wrapper.create_NEB
Closed
10 years ago
should H0 be saved between iterations in FindTransitionState?
Updated
10 years ago
pele name change
Updated
10 years ago
Comments count
3
Cython classes are non-pickable
Updated
10 years ago
point group order is incorrect for high symmetry clusters
Closed
10 years ago
Comments count
1
deal cleanly with higher order transition states
Closed
10 years ago
Comments count
1
array error
Closed
11 years ago
Comments count
1
make tools to color disconnectivity graphs
Closed
11 years ago
lbfgs changes
Closed
11 years ago
minperm.f90
Closed
11 years ago
TransformAtomicCluster methods not consistent
Updated
11 years ago
Comments count
1
permlist behavior for mindist functions should be better defined
Updated
11 years ago
Comments count
2
add better tests for exact_match_periodic
Updated
11 years ago
implement rate calculations
Closed
11 years ago
Comments count
1