-
Notifications
You must be signed in to change notification settings - Fork 7
/
Copy pathenvironment.yml
113 lines (112 loc) · 3.25 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
name: tartarus
channels:
- pytorch
- conda-forge
- defaults
dependencies:
- _libgcc_mutex=0.1=main
- _openmp_mutex=5.1=1_gnu
- blas=1.0=mkl
- boost=1.74.0=py38h2b96118_5
- boost-cpp=1.74.0=h9359b55_0
- bottleneck=1.3.5=py38h7deecbd_0
- bzip2=1.0.8=h7f98852_4
- ca-certificates=2022.6.15=ha878542_0
- cairo=1.16.0=h3fc0475_1005
- certifi=2022.6.15=py38h578d9bd_0
- cffi=1.15.0=py38hd667e15_1
- crest=2.12=h9d67668_0
- cudatoolkit=11.3.1=h2bc3f7f_2
- cycler=0.11.0=pyhd8ed1ab_0
- expat=2.4.8=h27087fc_0
- fontconfig=2.14.0=h8e229c2_0
- freetype=2.10.4=h0708190_1
- glib=2.69.1=h4ff587b_1
- greenlet=1.1.2=py38hfa26641_2
- icu=67.1=he1b5a44_0
- intel-openmp=2022.0.1=h06a4308_3633
- jpeg=9e=h166bdaf_1
- kiwisolver=1.4.2=py38h295c915_0
- ld_impl_linux-64=2.38=h1181459_1
- libblas=3.9.0=14_linux64_mkl
- libcblas=3.9.0=14_linux64_mkl
- libffi=3.3=he6710b0_2
- libgcc-ng=11.2.0=h1234567_1
- libgfortran-ng=12.1.0=h69a702a_16
- libgfortran5=12.1.0=hdcd56e2_16
- libgomp=11.2.0=h1234567_1
- libiconv=1.16=h516909a_0
- liblapack=3.9.0=14_linux64_mkl
- libpng=1.6.37=h21135ba_2
- libstdcxx-ng=11.2.0=h1234567_1
- libtiff=4.0.10=hc3755c2_1005
- libuuid=2.32.1=h7f98852_1000
- libxcb=1.13=h7f98852_1004
- libxml2=2.9.10=h68273f3_2
- lz4-c=1.9.3=h9c3ff4c_1
- matplotlib-base=3.4.3=py38hf4fb855_1
- mkl=2022.0.1=h06a4308_117
- ncurses=6.3=h5eee18b_3
- numexpr=2.8.0=mkl_py38h9924f95_2
- numpy=1.22.3=py38h99721a1_2
- olefile=0.46=pyh9f0ad1d_1
- openbabel=3.1.1=py38hf4b5c11_1
- openssl=1.1.1q=h7f8727e_0
- pandas=1.4.3=py38h6a678d5_0
- pcre=8.45=h9c3ff4c_0
- pillow=6.2.1=py38h6b7be26_0
- pip=22.1.2=py38h06a4308_0
- pixman=0.38.0=h516909a_1003
- pthread-stubs=0.4=h36c2ea0_1001
- pycairo=1.21.0=py38h9c00e7a_1
- pycparser=2.21=pyhd8ed1ab_0
- pyparsing=3.0.9=pyhd8ed1ab_0
- python=3.8.13=h12debd9_0
- python-dateutil=2.8.2=pyhd8ed1ab_0
- python_abi=3.8=2_cp38
- pytorch=1.12.0=py3.8_cuda11.3_cudnn8.3.2_0
- pytorch-mutex=1.0=cuda
- pytz=2022.1=pyhd8ed1ab_0
- rdkit=2022.03.2=py38ha829ea6_0
- readline=8.1.2=h7f8727e_1
- reportlab=3.5.68=py38hadf75a6_1
- setuptools=61.2.0=py38h06a4308_0
- six=1.16.0=pyh6c4a22f_0
- sqlalchemy=1.4.13=py38h497a2fe_0
- sqlite=3.38.5=hc218d9a_0
- tk=8.6.12=h1ccaba5_0
- tornado=5.1.1=py38h1e0a361_2
- typing_extensions=4.1.1=pyh06a4308_0
- wheel=0.37.1=pyhd3eb1b0_0
- xorg-kbproto=1.0.7=h7f98852_1002
- xorg-libice=1.0.10=h7f98852_0
- xorg-libsm=1.2.3=hd9c2040_1000
- xorg-libx11=1.7.2=h7f98852_0
- xorg-libxau=1.0.9=h7f98852_0
- xorg-libxdmcp=1.1.3=h7f98852_0
- xorg-libxext=1.3.4=h7f98852_1
- xorg-libxrender=0.9.10=h7f98852_1003
- xorg-renderproto=0.11.1=h7f98852_1002
- xorg-xextproto=7.3.0=h7f98852_1002
- xorg-xproto=7.0.31=h7f98852_1007
- xtb=6.4.1=hf06ca72_2
- xtb-python=20.2=py38h497a2fe_4
- xz=5.2.5=h7f8727e_1
- zlib=1.2.12=h7f8727e_2
- zstd=1.4.9=ha95c52a_0
- pip:
- fire==0.4.0
- geodesic-interpolate==1.0.0
- geometric==0.9.7.2
- h5py==3.7.0
- joblib==1.1.0
- loguru==0.6.0
- morfeus-ml==0.7.1
- networkx==2.8.4
- polanyi==0.0.1
- pyberny==0.6.3
- pyscf==2.0.1
- scikit-learn==1.1.1
- scipy==1.8.1
- threadpoolctl==3.1.0
- wurlitzer==3.0.2