-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy pathenvironment.yml
158 lines (158 loc) · 4.46 KB
/
environment.yml
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
name: atom-map
channels:
- conda-forge
- defaults
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=2_gnu
- boost=1.78.0=py311h59ea3da_4
- boost-cpp=1.78.0=h6582d0a_3
- brotli=1.0.9=h166bdaf_8
- brotli-bin=1.0.9=h166bdaf_8
- bzip2=1.0.8=h7f98852_4
- ca-certificates=2023.5.7=hbcca054_0
- cairo=1.16.0=hbbf8b49_1016
- certifi=2023.5.7=pyhd8ed1ab_0
- cycler=0.11.0=pyhd8ed1ab_0
- expat=2.5.0=hcb278e6_1
- font-ttf-dejavu-sans-mono=2.37=hab24e00_0
- font-ttf-inconsolata=3.000=h77eed37_0
- font-ttf-source-code-pro=2.038=h77eed37_0
- font-ttf-ubuntu=0.83=hab24e00_0
- fontconfig=2.14.2=h14ed4e7_0
- fonts-conda-ecosystem=1=0
- fonts-conda-forge=1=0
- freetype=2.12.1=hca18f0e_1
- gettext=0.21.1=h27087fc_0
- icu=72.1=hcb278e6_0
- lcms2=2.15=haa2dc70_1
- ld_impl_linux-64=2.40=h41732ed_0
- lerc=4.0.0=h27087fc_0
- libblas=3.9.0=16_linux64_openblas
- libbrotlicommon=1.0.9=h166bdaf_8
- libbrotlidec=1.0.9=h166bdaf_8
- libbrotlienc=1.0.9=h166bdaf_8
- libcblas=3.9.0=16_linux64_openblas
- libdeflate=1.18=h0b41bf4_0
- libexpat=2.5.0=hcb278e6_1
- libffi=3.4.2=h7f98852_5
- libgcc-ng=12.2.0=h65d4601_19
- libgfortran-ng=12.2.0=h69a702a_19
- libgfortran5=12.2.0=h337968e_19
- libglib=2.76.3=hebfc3b9_0
- libgomp=12.2.0=h65d4601_19
- libiconv=1.17=h166bdaf_0
- libjpeg-turbo=2.1.5.1=h0b41bf4_0
- liblapack=3.9.0=16_linux64_openblas
- libnsl=2.0.0=h7f98852_0
- libopenblas=0.3.21=pthreads_h78a6416_3
- libpng=1.6.39=h753d276_0
- libsqlite=3.42.0=h2797004_0
- libstdcxx-ng=12.2.0=h46fd767_19
- libtiff=4.5.0=ha587672_6
- libuuid=2.38.1=h0b41bf4_0
- libwebp-base=1.3.0=h0b41bf4_0
- libxcb=1.15=h0b41bf4_0
- libzlib=1.2.13=h166bdaf_4
- matplotlib-base=3.7.1=py311h8597a09_0
- munkres=1.1.4=pyh9f0ad1d_0
- ncurses=6.3=h27087fc_1
- openjpeg=2.5.0=hfec8fc6_2
- openssl=3.1.0=hd590300_3
- packaging=23.1=pyhd8ed1ab_0
- pcre2=10.40=hc3806b6_0
- pip=23.1.2=pyhd8ed1ab_0
- pixman=0.40.0=h36c2ea0_0
- pthread-stubs=0.4=h36c2ea0_1001
- pyparsing=3.0.9=pyhd8ed1ab_0
- python=3.11.3=h2755cc3_0_cpython
- python-dateutil=2.8.2=pyhd8ed1ab_0
- python-tzdata=2023.3=pyhd8ed1ab_0
- python_abi=3.11=3_cp311
- pytz=2023.3=pyhd8ed1ab_0
- rdkit=2023.03.1=py311hc21844d_0
- readline=8.2=h8228510_1
- setuptools=67.7.2=pyhd8ed1ab_0
- six=1.16.0=pyh6c4a22f_0
- tk=8.6.12=h27826a3_0
- typing-extensions=4.6.1=hd8ed1ab_0
- typing_extensions=4.6.1=pyha770c72_0
- tzdata=2023c=h71feb2d_0
- wheel=0.40.0=pyhd8ed1ab_0
- xorg-kbproto=1.0.7=h7f98852_1002
- xorg-libice=1.0.10=h7f98852_0
- xorg-libsm=1.2.3=hd9c2040_1000
- xorg-libx11=1.8.4=h8ee46fc_1
- xorg-libxau=1.0.11=hd590300_0
- xorg-libxdmcp=1.1.3=h7f98852_0
- xorg-libxext=1.3.4=h0b41bf4_2
- xorg-libxrender=0.9.10=h7f98852_1003
- xorg-renderproto=0.11.1=h7f98852_1002
- xorg-xextproto=7.3.0=h0b41bf4_1003
- xorg-xproto=7.0.31=h7f98852_1007
- xz=5.2.6=h166bdaf_0
- zlib=1.2.13=h166bdaf_4
- zstd=1.5.2=h3eb15da_6
- pip:
- attrs==23.1.0
- charset-normalizer==3.1.0
- click==8.1.3
- cmake==3.26.3
- contourpy==1.0.7
- diskcache==5.6.1
- dnspython==2.3.0
- drfp==0.3.6
- filelock==3.12.0
- fonttools==4.39.4
- fsspec==2023.5.0
- greenlet==2.0.2
- huggingface-hub==0.14.1
- idna==3.4
- jinja2==3.1.2
- joblib==1.2.0
- kiwisolver==1.4.4
- lit==16.0.5
- markupsafe==2.1.2
- matplotlib==3.7.1
- mpmath==1.3.0
- networkx==3.1
- numpy==1.24.3
- nvidia-cublas-cu11==11.10.3.66
- nvidia-cuda-cupti-cu11==11.7.101
- nvidia-cuda-nvrtc-cu11==11.7.99
- nvidia-cuda-runtime-cu11==11.7.99
- nvidia-cudnn-cu11==8.5.0.96
- nvidia-cufft-cu11==10.9.0.58
- nvidia-curand-cu11==10.2.10.91
- nvidia-cusolver-cu11==11.4.0.1
- nvidia-cusparse-cu11==11.7.4.91
- nvidia-nccl-cu11==2.14.3
- nvidia-nvtx-cu11==11.7.91
- pandas==2.0.1
- periodictable==1.6.1
- pillow==9.5.0
- pycairo==1.23.0
- pydantic==1.10.8
- pymongo==4.3.3
- python-dotenv==1.0.0
- pyyaml==6.0
- qml
- rdkit-pypi==2022.9.5
- regex==2023.5.5
- reportlab==3.6.13
- requests==2.31.0
- rxn-chem-utils==1.1.4
- rxn-utils==1.1.9
- rxnmapper==0.2.9
- scikit-learn==1.2.2
- scipy==1.10.1
- sqlalchemy==2.0.15
- sympy==1.12
- threadpoolctl==3.1.0
- tokenizers==0.13.3
- torch==2.0.1
- tqdm==4.65.0
- transformers==4.29.2
- triton==2.0.0
- urllib3==2.0.2
- xgboost==1.7.5