refactor: Argon nodes testing - #2215

Merged

RobBuchananCompPhys merged 77 commits into

argon-nodes-testing

Sep 26, 2025

Commits on Sep 25, 2025

setup edges for test
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efb74ef
tests - edges
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3db24d9
generate cells
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c48b332
reformat file
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4bf0a06
initialise potential map from DissolveNode
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2840d23
static graph pair potentials
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1ba52c7
fix signature
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90d343a
clang format
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6eec3a4
add atom type in atomic species node
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b66543d
fix dissolve header
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e24e09e
fix description
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3a56100
fix description 2
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55ffc60
fix description 3
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c7ed373
move atomTypes method to local configuration
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3e51c4c
changes
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2469cf4
feat:Display enum parameters (#2210)

authored and
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5abac8c
refactor
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d8d9c0c
refactor 2
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e4363b2
remove unused code
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d4ad352
non static member
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8e20d12
atom types from atomTypeIndexMap
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0fc33ec
atom types from atomTypeIndexMap 2
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de77ef9
use internal dissolve node pair potentials
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ffb5be7
non const pair potentials
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7e4985a
making a start on dissolve node pair potentials
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eb45612
find dissolve node to generate kernel
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e95097d
initialise potential map from atom type pairs
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c60a079
dissolve node getter
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1c45600
remove unused parameter
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3bfa19e
potential map constructor
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9641cf6
refactor potential map xtor
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8df92cf
move update cells call into prepareEnergyCalculation
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65d34fb
get atom type vector
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124309d
private
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5b47b39
if else pair potential storage
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4337662
dissolve graph getter; store pairPotential
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da4ceb0
set pair potential - default deteled assignment operator
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5ebaec2
shared pair potential ptr
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97b5b1f
update pair potentials
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8111cc9
dissolveGraph getter part 2
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62ad067
restrict md to atomic species
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4b95b22
debugging - potential matrix is zero matrix
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1405a5f
copy potentialMap as value
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8f6d7b5
pair potential delta
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7b8c00e
tabulate pair potential
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37ddbd9
not a pointer
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92636d8
use message member func
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a57ffd7
incremental progress
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e5e2d5d
initialise unweightedGR
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4c329b6
check if initialise method can be called conditionally
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a41a9ad
tougher checks on optional emplacement
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ae755fd
default file path for reference FQ
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df8f267
refactor partial set average initialiser
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90a98b2
temporarily append full dissolve path to referenceFQ filename
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a608c44
add Ar36 isotope
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9206dba
Small fixes.

trisyoungs
authored and
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3d20d08
echo on
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7bef8b1
dave partial set to file
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13b0b3b
average sq
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778ed50
update outfile path
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8786cc9
ignore nodes output
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325653a
fix wrong function call
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c3f4625
run clang format on src/nodes
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2a26bda
no need for cast
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ff3089f
add forward declarations comment
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c297394
dont save sq by default
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18f78c1
error report filename
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e75cdf3
revert to one line return for energy
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da28ce3
no optional for function arg
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b18b09f
update log string
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db2839b
private helper functions - sq
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ca097cf
no optional check
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a9f2428
no ignore
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aa7ab3f
more clang format
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1c620f6
no need for lambda
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6057cff
back to normal data1d import
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cf21abf

Commits on Sep 26, 2025

remove unused filename
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8fd9abb