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53c48aa
Initial (buggy) version of the growth routine
Niolon Apr 30, 2025
933e97c
have a working prototype using functions
Niolon Apr 30, 2025
e56a86a
more sensible name for function combining symmetry codes
Niolon May 1, 2025
139cf25
Add bonds that were not grown as new bonds with correct SymOps
Niolon May 1, 2025
22e1345
Cleaned up a little and introduced speed testing
Niolon May 1, 2025
b071e36
linting
Niolon May 1, 2025
c0c8ca7
Only calculate connected groups upon request
Niolon May 1, 2025
e95f707
Fix creation of new dangling bonds
Niolon May 1, 2025
f100c63
Track number of atoms create to detect implementation errors
Niolon May 1, 2025
4863deb
Implement first set of tests
Niolon May 14, 2025
6448b5c
Bugfixes and add tests
Niolon May 14, 2025
39b14f7
linting
Niolon May 14, 2025
ef9660c
Move into separate folder
Niolon May 14, 2025
35818f1
Remove overlong lines
Niolon May 16, 2025
6b8cebf
extend dev homepage
Niolon May 20, 2025
cb08798
some more stubs for grow-cell
Niolon May 20, 2025
d990710
Cache combining symmetry operations
Niolon May 22, 2025
c93a3cb
start setting up group-wise growth
Niolon May 23, 2025
1ab790b
extend testing script
Niolon May 23, 2025
73b28c0
Basic implementation of grow-cell
Niolon May 23, 2025
2d56243
Fix JSDoc
Niolon May 23, 2025
ad0c607
Add new SymmetryGrower
Niolon May 23, 2025
ac90c65
Reduce number of active categories for growing
Niolon May 27, 2025
0a50e21
Remove left over function call that no longer serves a purpose
Niolon May 27, 2025
9c57bb0
Remove refactored behaviour from JSDoc
Niolon May 27, 2025
1dfdb2a
update examples / defaults to new mode names
Niolon May 27, 2025
ea3b9d4
(H) Bonds are only drawn when expanded
Niolon May 27, 2025
5a58a24
Debug HBond growing
Niolon May 27, 2025
154b092
Fix breaking bug in mode determination
Niolon May 27, 2025
0342a95
Optimise performance of combineSymmetryCodes (current bottleneck)
Niolon May 27, 2025
137aa43
Do not add symmetry for identity
Niolon May 28, 2025
0ecdfe0
Fix caching of combined Symmetry codes
Niolon May 28, 2025
f8c0632
Start preparing for drawing the unit cell
Niolon May 28, 2025
37c069c
further debugging, anything but external bonds works now
Niolon May 28, 2025
bc11bcb
Change from underadding bonds to overadding bonds
Niolon May 28, 2025
fc2f2a1
Grow Cell implementation seems to work
Niolon May 28, 2025
bf216ac
linting
Niolon May 28, 2025
f771f2e
Update symbols to match current modes
Niolon Jun 20, 2025
9f5d038
Extent testing in dev file
Niolon Jun 20, 2025
45c8341
Make sure bonds always have a symmetry in valid format
Niolon Jun 20, 2025
79eef8a
make the atom position key safely unique
Niolon Jun 20, 2025
4174ded
Remove edge case, where multicharacter symOp Labels could lead to a w…
Niolon Jun 20, 2025
e08d17f
Remove profiling file
Niolon Jun 20, 2025
521e214
Fix grow-fragment to not create lots of non-sensical bonds in high-sy…
Niolon Jun 20, 2025
ae81122
Add tests for SymmetryGrower
Niolon Jun 20, 2025
833a449
Add a display of the unit cell when growing the cell
Niolon Jun 20, 2025
a7c9ff2
work on grow-cell (non-working intermediate step)
Niolon Jun 23, 2025
f8d6765
remove tests from pre-commit to allow for more atomic commits
Niolon Jun 27, 2025
a0fad8f
Outlines of new growCell to limit recomputation and too large growth
Niolon Jun 27, 2025
bd1f1c7
some bugfixing
Niolon Jun 30, 2025
bf39c9c
Adapt growFragment tests to differnt function output
Niolon Jun 30, 2025
f1e04b7
Adapt SymmetryGrower and its tests to special position output from gr…
Niolon Jun 30, 2025
bdc4ee5
clean up the dev.js file used for timing growCell and growFragment
Niolon Jun 30, 2025
db66393
remove unused imports and definitions in cell3d.js
Niolon Jun 30, 2025
731162b
do not used combined symm elements in growCell.js (is actually slower…
Niolon Jun 30, 2025
47e4d6b
working implementation
Niolon Jun 30, 2025
a8bfbb7
Add tests for grow-cell base functions. Remove non-sensical edge case
Niolon Jun 30, 2025
abb58bd
update husky configuration to not merge when eslint makes changes
Niolon Jun 30, 2025
726610a
eslint changes
Niolon Jun 30, 2025
7aa3389
Add tests for growAtomsInGroup
Niolon Jun 30, 2025
c79dd45
Add Bond tests, fix bond behaviour
Niolon Jun 30, 2025
6a59d8f
More tests and fixes in External Bond growing
Niolon Jun 30, 2025
e37fec2
give clear names to cell box and arrow parameters
Niolon Jul 1, 2025
a090c50
Fix interaction of HydrogenFilter with growCell where base atom might…
Niolon Jul 1, 2025
fe1cc4d
Extend problem structure collection to modifiers
Niolon Jul 31, 2025
1f33338
Fix cell3d test
Niolon Jul 31, 2025
6b2612d
Do not move acceptor
Niolon Jul 31, 2025
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6 changes: 4 additions & 2 deletions .husky/pre-commit
Original file line number Diff line number Diff line change
@@ -1,2 +1,4 @@
npm test
npm run lint:fix
#!/usr/bin/env sh
. "$(dirname -- "$0")/_/husky.sh"

npx lint-staged
11 changes: 11 additions & 0 deletions demo/dev_extended_graph.html
Original file line number Diff line number Diff line change
@@ -0,0 +1,11 @@
<html>
<head>

</head>
<body>
<h2>Test output</h2>
<div id="output"></div>

<script type="module" src="./src/dev.js"></script>
</body>
</html>
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