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pele-python
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pele
Python energy landscape explorer
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soft sphere updates
#127
js850
closed
9 years ago
1
add exception tests
#126
kjs73
closed
9 years ago
8
fix interpolation for periodic bounds and updates for soft sphere
#125
js850
closed
9 years ago
1
NEB force: energy calculation
#124
sniblett402
opened
9 years ago
1
adjustk_freq
#123
sniblett402
opened
9 years ago
0
Fix cell list frozen dof example
#122
kjs73
closed
9 years ago
3
cell lists changes
#121
js850
closed
9 years ago
24
clean up hs_wca
#120
js850
closed
9 years ago
13
silence compiler warning
#119
kjs73
closed
9 years ago
3
Update support for frozen degrees of freedom
#118
js850
closed
9 years ago
6
update travis + cpp coveralls
#117
js850
closed
9 years ago
7
Periodic boundaries
#116
sniblett402
closed
9 years ago
18
add fire cpp test
#115
kjs73
closed
9 years ago
3
generalize the c++ rigid body framework so it works with custom atom indices.
#114
js850
closed
9 years ago
2
add doxygen documentation for c++ code
#113
js850
closed
9 years ago
2
add loop with break
#112
kjs73
closed
9 years ago
4
Revert recent changes
#111
js850
closed
9 years ago
1
Revert "Pulling from pele-python:master on 09/12/14"
#110
khs26
closed
9 years ago
2
Pulling from pele-python:master on 09/12/14
#109
khs26
closed
9 years ago
0
cell lists use simple loops over atom pairs with a callback function to an accumulator
#108
js850
closed
9 years ago
5
fix a bug in rigid body align
#107
js850
closed
9 years ago
2
Get rcut from potential (and pass it on to cell lists?)
#106
kjs73
closed
9 years ago
2
Add more cpp tests for harmonic potential
#105
kjs73
closed
9 years ago
8
Add more fHS-WCA tests
#104
kjs73
closed
9 years ago
9
add coverage to cpp tests using cmake and gcov
#103
js850
closed
9 years ago
4
Replace NotImplementedError with abstract base classes where appropriate
#102
khs26
closed
9 years ago
4
Implement proper iterators over atom pair in cell lists
#101
js850
closed
9 years ago
7
add minimum and maximum element getters to array
#100
kjs73
closed
9 years ago
1
Copy hs wca cell test
#99
smcantab
closed
9 years ago
9
refactor CellIter and CellListPotential
#98
js850
closed
9 years ago
19
Meta dist
#97
kjs73
closed
9 years ago
1
Implementing periodic boundaries for rigid bodies
#96
sniblett402
closed
9 years ago
7
Const return warnings
#95
kjs73
closed
10 years ago
1
fix travis bug with anaconda
#94
js850
closed
10 years ago
1
add documentation and notes to AASiteType and RigidFragment
#93
js850
closed
10 years ago
0
Cell lists with cartesian distance policy
#92
kjs73
closed
10 years ago
6
Code cleanup
#91
js850
closed
10 years ago
0
do a lot of small refactoring using pycharm
#90
js850
closed
10 years ago
1
MatrixAdapter
#89
js850
closed
10 years ago
0
plate folding to platonic solids
#88
js850
closed
10 years ago
2
Incorrect arguments to BHRunner
#87
khs26
closed
10 years ago
2
Hs wca interface
#86
kjs73
closed
10 years ago
9
Setup cmake options
#85
smcantab
closed
10 years ago
8
Cell lists distance policy, application to potentials
#84
kjs73
closed
10 years ago
2
add an alternate setup file which builds the cxx extensions entirely with cmake
#83
js850
closed
10 years ago
2
remove create_NEB from the repo
#82
js850
closed
10 years ago
1
remove using from headers
#81
kjs73
closed
10 years ago
3
Gupta
#80
dmitrische
closed
10 years ago
3
add Finnis-Sinclair pot
#79
dmitrische
closed
10 years ago
2
added comment to hs_wca_cpp
#78
andyballard
closed
10 years ago
2
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