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calphy
A Python library and command line interface for automated free energy calculations
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The error when using mtp potential
#155
tiandijunhao
closed
1 week ago
1
Merge from main
#154
srmnitc
closed
3 weeks ago
0
Process fixes
#153
srmnitc
closed
3 weeks ago
0
fix np
#152
srmnitc
closed
3 weeks ago
0
fix import
#151
srmnitc
closed
3 weeks ago
0
Pull main to add_swap
#150
srmnitc
closed
3 weeks ago
0
Add parse
#149
srmnitc
closed
3 weeks ago
0
fix free energy
#148
srmnitc
closed
3 weeks ago
0
melting temperature incomprehensible error
#147
stefanhiemer
closed
3 weeks ago
4
Gibbs Energy
#146
chtchelkatchev
closed
3 weeks ago
3
Improvements to singularity documentation
#145
SebastianHavens
closed
1 month ago
0
Addition of singularity build file and documentation to run calculations using the container.
#144
SebastianHavens
closed
1 month ago
1
Feature proposal: automated workflow for temperature induced solid-solid transition
#143
stefanhiemer
opened
1 month ago
10
update numpy to 2.0.0
#142
srmnitc
opened
2 months ago
0
Fix Slurm queuename.
#141
stefanhiemer
closed
2 months ago
1
Slurm scheduler does not work: KeyError: 'queuename'
#140
stefanhiemer
closed
2 months ago
2
Calphy fails with MEAM potential
#139
stefanhiemer
closed
2 months ago
5
Error while using MACE potential
#138
bjn123
closed
2 months ago
3
Fix deprecated scipy.integrate.cumtrapz
#137
stefanhiemer
closed
3 months ago
0
ImportError: cannot import name 'cumtrapz'
#136
stefanhiemer
closed
3 months ago
3
do not allow melting when lattice is fixed
#135
srmnitc
closed
3 months ago
0
Do not fix NH during NVT melting
#134
pmrv
closed
3 months ago
3
Tscale doesn't agree with reversible scaling method?
#133
ireaml
opened
3 months ago
3
Return phase strings from get_common_tangets
#132
pmrv
closed
3 months ago
0
Add a debug module
#131
srmnitc
opened
4 months ago
0
GPU support?
#130
ireaml
closed
4 months ago
1
Calphy does not use NVT
#129
srmnitc
closed
4 months ago
1
Fix syntax typo
#128
niklassiemer
closed
5 months ago
0
cannot use calphy for MEAM potential
#127
ZAhra-Rjz
closed
6 months ago
8
Example changes
#126
srmnitc
closed
6 months ago
0
Run ZrCu and get error message
#125
ZAhra-Rjz
closed
6 months ago
1
question about free energy calculation and error messages
#124
ZAhra-Rjz
closed
6 months ago
1
pressure 2D list is converted to 1D when old inputstyle is autotranslated to the new one
#123
lnnbig
closed
4 months ago
2
Inability to invoke "aniso" setting
#122
lnnbig
closed
6 months ago
5
Fix ph
#121
srmnitc
closed
6 months ago
0
fix indentations
#120
srmnitc
closed
6 months ago
0
update support functions
#119
srmnitc
closed
6 months ago
0
remove alchemy keywords
#118
srmnitc
closed
7 months ago
0
prevent div by 0 in liquid
#117
srmnitc
closed
7 months ago
0
State the correct input key in MeltedError
#116
pmrv
closed
7 months ago
0
alchemy not used in integrate_path
#115
pmrv
closed
7 months ago
1
Update find_w call sites
#114
pmrv
closed
7 months ago
3
add utils
#113
srmnitc
closed
7 months ago
0
Solid detection algorithm for special structure
#112
gswylq
closed
7 months ago
0
Solid detection algorithm for special structure
#111
gswylq
closed
7 months ago
0
Save input
#110
srmnitc
closed
7 months ago
0
give reasonable defaults
#109
srmnitc
closed
7 months ago
0
Standardise pair styles
#108
srmnitc
closed
7 months ago
0
Update branch
#107
srmnitc
closed
7 months ago
0
Fix order
#106
srmnitc
closed
7 months ago
0
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