-
Notifications
You must be signed in to change notification settings - Fork 1
/
python39_env.yml
162 lines (162 loc) · 4.52 KB
/
python39_env.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
159
160
161
162
name: cgexplore
channels:
- conda-forge
- defaults
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=2_gnu
- absl-py=1.4.0=pyhd8ed1ab_0
- astunparse=1.6.3=pyhd8ed1ab_0
- blosc=1.21.1=h83bc5f7_3
- brotli=1.0.9=h166bdaf_8
- brotli-bin=1.0.9=h166bdaf_8
- bzip2=1.0.8=h7f98852_4
- c-ares=1.19.1=hd590300_0
- ca-certificates=2023.5.7=hbcca054_0
- certifi=2023.5.7=pyhd8ed1ab_0
- cftime=1.6.2=py39h2ae25f5_1
- charset-normalizer=3.1.0=pyhd8ed1ab_0
- cudatoolkit=11.8.0=h37601d7_11
- curl=7.85.0=h2283fc2_0
- fftw=3.3.10=nompi_hf0379b8_106
- grpc-cpp=1.47.1=h30feacc_6
- hdf4=4.2.15=h9772cbc_4
- hdf5=1.12.2=nompi_h4df4325_100
- idna=3.4=pyhd8ed1ab_0
- jax=0.4.1=pyhd8ed1ab_0
- jaxlib=0.3.22=cpu_py39h7e0d102_0
- jpeg=9e=h0b41bf4_3
- keyutils=1.6.1=h166bdaf_0
- krb5=1.19.3=h08a2579_0
- ld_impl_linux-64=2.36.1=hea4e1c9_2
- libabseil=20220623.0=cxx17_h05df665_6
- 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
- libcurl=7.85.0=h2283fc2_0
- libedit=3.1.20191231=he28a2e2_2
- libev=4.33=h516909a_1
- libffi=3.4.2=h7f98852_5
- libgcc-ng=12.1.0=h8d9b700_16
- libgfortran-ng=12.2.0=h69a702a_19
- libgfortran5=12.2.0=h337968e_19
- libgomp=12.1.0=h8d9b700_16
- liblapack=3.9.0=16_linux64_openblas
- libllvm14=14.0.6=he0ac6c6_0
- libnetcdf=4.8.1=nompi_h21705cb_104
- libnghttp2=1.47.0=hff17c54_1
- libnsl=2.0.0=h7f98852_0
- libopenblas=0.3.21=pthreads_h78a6416_3
- libprotobuf=3.21.7=h6239696_0
- libsqlite=3.39.3=h753d276_0
- libssh2=1.10.0=hf14f497_3
- libstdcxx-ng=12.1.0=ha89aaad_16
- libuuid=2.38.1=h0b41bf4_0
- libzip=1.9.2=hc929e4a_1
- libzlib=1.2.12=h166bdaf_3
- llvmlite=0.40.0=py39he621ea3_0
- lz4-c=1.9.4=hcb278e6_0
- lzo=2.10=h516909a_1000
- mdtraj=1.9.7=py39hc79b4f4_2
- mpiplus=v0.0.2=pyhd8ed1ab_0
- ncurses=6.3=h27087fc_1
- netcdf4=1.6.1=nompi_py39hfaa66c4_100
- nomkl=1.0=h5ca1d4c_0
- nose=1.3.7=py_1006
- numba=0.57.0=py39hb75a051_1
- numexpr=2.8.4=py39h5ef5dce_100
- numpy=1.24.1=py39h223a676_0
- ocl-icd=2.3.1=h7f98852_0
- ocl-icd-system=1.0.0=1
- openmm=7.7.0=py39h15fbce5_1
- openmmtools=0.22.1=pyhd8ed1ab_1
- openssl=3.1.1=hd590300_1
- opt_einsum=3.3.0=pyhd8ed1ab_1
- pdbfixer=1.8.1=pyh6c4a22f_0
- pip=22.2.2=pyhd8ed1ab_0
- pooch=1.7.0=pyha770c72_3
- pymbar=4.0.1=py39hf0d0a58_2
- pyparsing=3.0.9=pyhd8ed1ab_0
- pysocks=1.7.1=pyha2e5f31_6
- pytables=3.7.0=py39hee6f8ba_2
- python=3.9.13=h2660328_0_cpython
- python-dateutil=2.8.2=pyhd8ed1ab_0
- python-tzdata=2023.3=pyhd8ed1ab_0
- python_abi=3.9=3_cp39
- pyyaml=6.0=py39hb9d737c_5
- re2=2022.06.01=h27087fc_1
- readline=8.1.2=h0f457ee_0
- requests=2.31.0=pyhd8ed1ab_0
- setuptools=65.3.0=pyhd8ed1ab_1
- six=1.16.0=pyh6c4a22f_0
- snappy=1.1.10=h9fff704_0
- sqlite=3.39.3=h4ff8645_0
- tk=8.6.12=h27826a3_0
- typing_extensions=4.6.3=pyha770c72_0
- tzdata=2022c=h191b570_0
- urllib3=2.0.3=pyhd8ed1ab_0
- wheel=0.37.1=pyhd8ed1ab_0
- xz=5.2.6=h166bdaf_0
- yaml=0.2.5=h7f98852_2
- zlib=1.2.12=h166bdaf_3
- zstd=1.5.2=h6239696_4
- pip:
- ase==3.22.1
- asttokens==2.2.0
- backcall==0.2.0
- black==22.8.0
- click==8.1.3
- coloraide==1.4
- contourpy==1.0.5
- cycler==0.11.0
- decorator==5.1.1
- dill==0.3.5.1
- dnspython==2.2.1
- executing==1.2.0
- fonttools==4.37.3
- ipython==8.7.0
- jedi==0.18.2
- joblib==1.2.0
- kiwisolver==1.4.4
- matplotlib==3.6.0
- matplotlib-inline==0.1.6
- mchammer==1.0.4
- mol-ellipsize==1.0.2
- multiprocess==0.70.13
- mypy-extensions==0.4.3
- networkx==2.8.6
- packaging==21.3
- pandas==1.5.0
- parso==0.8.3
- pathos==0.2.9
- pathspec==0.10.1
- pexpect==4.8.0
- pickleshare==0.7.5
- pillow==9.2.0
- platformdirs==2.5.2
- poremapper==0.0.1
- pox==0.3.1
- ppft==1.7.6.5
- prompt-toolkit==3.0.33
- ptyprocess==0.7.0
- pure-eval==0.2.2
- pygments==2.13.0
- pymongo==4.2.0
- pytz==2022.2.1
- pywindowx==0.0.4
- rdkit-pypi==2022.3.5
- scikit-learn==1.1.3
- scipy==1.9.1
- seaborn==0.12.0
- sklearn==0.0
- spindry==0.0.91
- stack-data==0.6.2
- stk==2022.6.17.0
- stko==0.0.40
- tomli==2.0.1
- traitlets==5.6.0
- typing-extensions==4.3.0
- vabene==0.0.5
- wcwidth==0.2.5