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torch-dftd

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0.4.0 torch_dftd-0.4.0-py3-none-any.whl

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Project: torch-dftd
Version: 0.4.0
Filename: torch_dftd-0.4.0-py3-none-any.whl
Download: [link]
Size: 681441
MD5: 5f8233c933f70258bbb80ebded3b03c4
SHA256: 74c6e9a37db94ed844f6e40548e0fc7883c3f30acb1176ccc82129eddaa8a7ac
Uploaded: 2023-11-24 07:21:17 +0000

dist-info

METADATA · WHEEL · RECORD · top_level.txt

METADATA

Metadata-Version: 2.1
Name: torch-dftd
Version: 0.4.0
Summary: pytorch implementation of dftd2 & dftd3
Requires-Dist: ase (<4.0.0,>=3.18)
Requires-Dist: pymatgen (>=2020.1.28)
Requires-Dist: pysen[lint] (==0.10.5); extra == "develop"
Requires-Dist: ase (==3.21.1); extra == "develop"
Provides-Extra: develop
License-File: LICENSE
[No description]

WHEEL

Wheel-Version: 1.0
Generator: bdist_wheel (0.41.3)
Root-Is-Purelib: true
Tag: py3-none-any

RECORD

Path Digest Size
torch_dftd/__init__.py sha256=sDgiAKkB6UkooYZW-KjZjHde3rhZcbfo8l1gWm2LMdM 76
torch_dftd/_version.py sha256=42STGor_9nKYXumfeV5tiyD_M8VdcddX7CEexmibPBk 22
torch_dftd/dftd3_xc_params.py sha256=Wdsxg9dS3AD0vJi5Bbf_9vFcHA73JG2emxg1RgufRFk 16451
torch_dftd/torch_dftd3_calculator.py sha256=YRhzh9NiqdhG_QxL2BEF4NUNMB29OJCYbU9JSzDbFAY 7931
torch_dftd/functions/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
torch_dftd/functions/dftd2.py sha256=zljqqyn17oPnB-y3fbmE8mEzMem79PI8T3MQqCfkyG4 2572
torch_dftd/functions/dftd3.py sha256=vPtIApCX05fBnTVN3UrO7oMysJ-CQVL375n7dlUwpuU 12981
torch_dftd/functions/distance.py sha256=mDXrvZggeQQR1i97v2RFwcyNUgYgT4M3nuZYPlfGrW0 1053
torch_dftd/functions/edge_extraction.py sha256=F4_fZuF4LGBbpbKxQCXWYiC3vrBsiTWHCS7pLyI3nMQ 4080
torch_dftd/functions/smoothing.py sha256=PjO-Ptsqto_msRPd9uX-nN_wylu_-rAOCWMGzwf5JaY 585
torch_dftd/functions/triplets.py sha256=4heB5gws3V7aJnf_5J4f3Jg2YqGt316meVrv3XohUl0 5930
torch_dftd/functions/triplets_kernel.py sha256=q7uP0pPH9uVpF5GqhDfTdGPCUFPjWHhIKlzzD22mipQ 4995
torch_dftd/nn/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
torch_dftd/nn/base_dftd_module.py sha256=lwJFgzfkJnlaz7aq6KgqRbdCqO-W8u7oVH4SzVmQBdQ 7136
torch_dftd/nn/dftd2_module.py sha256=MhR5y8TOKugUqvsa2DGSHYwKEm7U97NiMMibYm5FmV8 2811
torch_dftd/nn/dftd3_module.py sha256=JJcNSiZ7ratlO3lbMhs_k8RZlMtsCbU6iAzCFBBPty0 4243
torch_dftd/nn/params/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
torch_dftd/nn/params/dftd2_params.py sha256=hQ19n-owK8kVg9CfI5WvoHRscTqDQldR1wiYlF7_BmU 3057
torch_dftd/nn/params/dftd3_params.npz sha256=UrezWpV99VuBMDX_3jprWkHexYW9seKB-4umenKfPZI 690158
torch_dftd/testing/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
torch_dftd/testing/damping.py sha256=yiITh7SGZiVf3Po0JpNTdU-QHWePGc1vdxnDj7TyIWs 4304
torch_dftd-0.4.0.dist-info/LICENSE sha256=f3viZMECdsd3K96tWzvNtoCC7fhiyg9n2X79s2vC2Ik 1080
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torch_dftd-0.4.0.dist-info/WHEEL sha256=Xo9-1PvkuimrydujYJAjF7pCkriuXBpUPEjma1nZyJ0 92
torch_dftd-0.4.0.dist-info/top_level.txt sha256=da5-myrL2q4fnhVH6Ye8dArnDAC_1CS1G7sxNqKrq1s 11
torch_dftd-0.4.0.dist-info/RECORD — —

top_level.txt

torch_dftd