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JuliaMolSim
/
AtomsCalculatorsUtilities.jl
Utilities for implementing AtomsCalculators
MIT License
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hessian needs tests
#35
cortner
opened
3 weeks ago
0
ipi doc update
#34
tjjarvinen
closed
3 weeks ago
0
CompatHelper: bump compat for ChunkSplitters to 3, (keep existing compat)
#33
github-actions[bot]
closed
1 month ago
0
update interface to ChunkSplitters 3.0
#32
lmiq
closed
1 month ago
3
Add i-PI server calculator and update i-PI driver to AB v0.4
#31
tjjarvinen
closed
1 month ago
0
Adds complete AtomsCalculators interface and adds simple pair potential
#30
tjjarvinen
closed
2 months ago
0
Bugfixes fd tests
#29
cortner
closed
2 months ago
0
fix AtomsBase v0.4 support
#28
tjjarvinen
closed
2 months ago
0
Fix IPI driver
#27
tjjarvinen
closed
2 months ago
0
support AtomsBase v0.4
#26
tjjarvinen
closed
2 months ago
0
Update to AtomsBase 0.4
#25
cortner
closed
2 months ago
0
TagBot trigger issue
#24
JuliaTagBot
closed
2 months ago
6
Register in General
#23
cortner
opened
2 months ago
12
CompatHelper: add new compat entry for DiffResults at version 1, (keep existing compat)
#22
github-actions[bot]
closed
2 months ago
0
Update utility calculators to AtomsCalculators v0.2
#21
tjjarvinen
closed
2 months ago
0
CompatHelper: bump compat for AtomsCalculators to 0.2, (keep existing compat)
#20
github-actions[bot]
closed
2 months ago
0
CompatHelper: bump compat for AtomsCalculators to 0.2, (keep existing compat)
#19
github-actions[bot]
closed
3 months ago
0
Switch to AtomsCalculators v0.2.x
#18
cortner
closed
2 months ago
2
CompatHelper: bump compat for AtomsCalculators to 0.2, (keep existing compat)
#17
github-actions[bot]
closed
3 months ago
0
Updates and fixes for calculators
#16
tjjarvinen
closed
4 months ago
0
i-PI driver implementation
#15
tjjarvinen
closed
4 months ago
0
Merge Simple and Parameterized PairPots
#14
cortner
closed
3 months ago
1
PairPotentials for Multiple Elements
#13
cortner
closed
3 months ago
5
Type instability in PairPotential Implementation
#12
cortner
closed
3 months ago
1
Discussion of ZeroVirialCalculator
#11
cortner
closed
3 months ago
3
Remove abstract SitePotential and PairPotential
#10
cortner
opened
5 months ago
0
Rename `get_id`
#9
cortner
opened
5 months ago
5
Finite difference tests
#8
cortner
closed
5 months ago
21
WIP: Move generic site potential codes from EP
#7
cortner
closed
3 months ago
7
Todo List
#6
cortner
closed
2 months ago
2
Move calculators to a submodule and add zero virial calculator
#5
tjjarvinen
closed
5 months ago
0
Name change
#4
tjjarvinen
closed
5 months ago
0
Bump julia-actions/cache from 1 to 2
#3
dependabot[bot]
closed
5 months ago
0
Bump julia-actions/setup-julia from 1 to 2
#2
dependabot[bot]
closed
5 months ago
0
basic calculators
#1
tjjarvinen
closed
5 months ago
0