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Release #76

Merged
merged 160 commits into from
Jun 8, 2024
Merged

Release #76

merged 160 commits into from
Jun 8, 2024

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FNTwin
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@FNTwin FNTwin commented Apr 3, 2024

Release branch

FNTwin and others added 30 commits March 22, 2024 12:59
WIP
9a11358
WIP
9745b4c
Moved function to utils.io
8835b8f
Additional dependencies
9a2e1d8
Removed Mixin
6dd9be6
WIP Preprocess + property
78c9f15
Refactored Descriptor class
55a6692
Removed not used funcs
5b6ec7e
Added support to get torch or jax tensors
cbb494c
Added support to get torch or jax tensors
e22651f
undo change
0f59a04
Added transform functionality test
29929cf
Added ACSF
736c12a
Conversion dataset to extxyz
73a3443
Updated code based on comments
1c77666
Added list check from convert dict keys
327e363
First implementation XYZ reader
5c16f79
Import fix
8503b98
test skipping if package noot present
5139a57
XYZDataset, FromFileDataset, Write interaction xyz
3fb274c
Fixes
3b4823e
Many-body Tensor Representation
356adb1
Included dscribe in main deps, removed torch and jax
20caa4f
wip
38675f3
MTBR incorrect signature Fix (Thanks Danny)
4dd2af8
Added jax/tensor support to interaction datasets
fa141f5
refactor interaction and initial testing
31beb71
minor changes
dccf676
dummy modification
2ab64aa
removed redundant line
5197e32
mcneela and others added 27 commits April 23, 2024 11:38
@mcneela
updated DES dataset subset handling
d2cd5be
Updated spiceV2 subsets
7a82b59
@mcneela
Merge pull request #82 from OpenDrugDiscovery/subset-fix
82de349 
fix small bug with DES subsets
Updated ani read_raw_energies
603496b
Fixes + MD22
7eb6a1e
Remove DataConfig WIP
2a292ab
Fixed gdml read_raw_entries
be82226
Fixed comp6 read_raw_entries
6a65923
Added links
50823d0
Logging, fixes to qmugs
22d0bf5
Removed wip files
051c084
Removed dataloader, converted mmap test files
703cca3
@FNTwin
Merge pull request #83 from OpenDrugDiscovery/float64
0c3f54a 
Float64 conversion
@FNTwin
Conversion of en fixes + datastructure for e0s_dict and retriaval of …
cb6dbaf 
…covs
@FNTwin
Tests
da767ef
@FNTwin
Added _original_unit to xyz
b8791d6
Disable mkdocs
6abe893
I hate mkdocs errors
8d21e15
mkdocs action
46bc652
@FNTwin
Docstrings + naming
2f4b692
@FNTwin
Merge pull request #85 from OpenDrugDiscovery/atom_ener_structure
dcd1bea 
Improved atom energy code + fixes
@FNTwin
docstring
2669d21
Issue fix
fcaed00
@mcneela
fix metcalf dataset energies and reupload
34f36b0
@mcneela
Merge pull request #91 from OpenDrugDiscovery/fix-metcalf
e85839a 
fix metcalf dataset energies and reupload
@prtos
Merge pull request #84 from OpenDrugDiscovery/downloader
318e9c5 
Change in download api
@prtos
Merge pull request #88 from OpenDrugDiscovery/forcemaskfix
10dc009 
Force mask fix
@prtos prtos merged commit 96465c5 into develop Jun 8, 2024
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@FNTwin FNTwin deleted the release branch July 10, 2024 20:47
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4 participants
@FNTwin @prtos @shenoynikhil @mcneela