-
Notifications
You must be signed in to change notification settings - Fork 2
/
Copy pathrequirements.txt
249 lines (249 loc) · 6.74 KB
/
requirements.txt
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
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
# This file may be used to create an environment using:
# $ conda create --name <env> --file <this file>
# platform: linux-64
_libgcc_mutex=0.1=main
_openmp_mutex=4.5=1_gnu
amberlite=16.0=pypi_0
ambertools=17.0=pypi_0
anyio=3.1.0=py38h578d9bd_0
argh=0.26.2=pyh9f0ad1d_1002
argon2-cffi=20.1.0=py38h497a2fe_2
async_generator=1.10=py_0
attrs=21.2.0=pyhd8ed1ab_0
babel=2.9.1=pyh44b312d_0
backcall=0.2.0=pyh9f0ad1d_0
backports=1.0=py_2
backports.functools_lru_cache=1.6.4=pyhd8ed1ab_0
biopython=1.79=py38h497a2fe_0
blas=1.0=mkl
bleach=3.3.0=pyh44b312d_0
blosc=1.21.0=h9c3ff4c_0
bokeh=2.3.2=py38h578d9bd_0
brotlipy=0.7.0=py38h497a2fe_1001
bzip2=1.0.8=h7b6447c_0
c-ares=1.17.1=h7f98852_1
ca-certificates=2021.5.30=ha878542_0
certifi=2021.5.30=py38h578d9bd_0
cffi=1.14.5=py38ha65f79e_0
cftime=1.5.0=py38hb5d20a5_0
chardet=4.0.0=py38h578d9bd_1
click=8.0.1=py38h578d9bd_0
cloudpickle=1.6.0=py_0
configparser=5.0.2=pyhd8ed1ab_0
cryptography=3.4.7=py38ha5dfef3_0
cudatoolkit=10.2.89=hfd86e86_1
curl=7.77.0=hea6ffbf_0
cycler=0.10.0=py_2
cython=0.29.21=py38he6710b0_0
cytoolz=0.11.0=py38h497a2fe_3
dask=2021.6.0=pyhd8ed1ab_0
dask-core=2021.6.0=pyhd8ed1ab_0
dask-jobqueue=0.7.2=pyhd8ed1ab_1
dbus=1.13.18=hb2f20db_0
decorator=5.0.9=pyhd8ed1ab_0
defusedxml=0.7.1=pyhd8ed1ab_0
distributed=2021.6.0=py38h578d9bd_0
docker-pycreds=0.4.0=py_0
entrypoints=0.3=pyhd8ed1ab_1003
expat=2.4.1=h9c3ff4c_0
ffmpeg=4.3=hf484d3e_0
fontconfig=2.13.1=hba837de_1005
freetype=2.10.4=h5ab3b9f_0
fsspec=2021.6.0=pyhd8ed1ab_0
gitdb=4.0.7=pyhd8ed1ab_0
gitpython=3.1.17=pyhd8ed1ab_0
glib=2.68.2=h36276a3_0
gmp=6.2.1=h2531618_2
gnutls=3.6.15=he1e5248_0
gql=0.1.0=py_0
graphql-core=3.1.5=pyhd8ed1ab_0
griddataformats=0.5.0=py_0
gsd=2.4.2=py38hb5d20a5_0
gst-plugins-base=1.14.0=hbbd80ab_1
gstreamer=1.14.0=h28cd5cc_2
hdf4=4.2.13=h3ca952b_2
hdf5=1.10.6=nompi_h7c3c948_1111
hdf5-1106=1.10.6=0
heapdict=1.0.1=py_0
icu=58.2=hf484d3e_1000
idna=2.10=pyh9f0ad1d_0
importlib-metadata=4.5.0=py38h578d9bd_0
intel-openmp=2021.2.0=h06a4308_610
ipykernel=5.5.5=py38hd0cf306_0
ipython=7.24.1=py38hd0cf306_0
ipython_genutils=0.2.0=py_1
ipywidgets=7.6.3=pyhd3deb0d_0
jedi=0.18.0=py38h578d9bd_2
jinja2=3.0.1=pyhd8ed1ab_0
joblib=1.0.1=pyhd8ed1ab_0
jpeg=9b=h024ee3a_2
json5=0.9.5=pyh9f0ad1d_0
jsonschema=3.2.0=pyhd8ed1ab_3
jupyter=1.0.0=py38h578d9bd_6
jupyter_client=6.1.12=pyhd8ed1ab_0
jupyter_console=6.4.0=pyhd8ed1ab_0
jupyter_core=4.7.1=py38h578d9bd_0
jupyter_server=1.8.0=pyhd8ed1ab_0
jupyterlab=3.0.16=pyhd8ed1ab_0
jupyterlab_pygments=0.1.2=pyh9f0ad1d_0
jupyterlab_server=2.6.0=pyhd8ed1ab_0
jupyterlab_widgets=1.0.0=pyhd8ed1ab_1
kiwisolver=1.3.1=py38h1fd1430_1
krb5=1.19.1=hcc1bbae_0
lame=3.100=h7b6447c_0
lcms2=2.12=h3be6417_0
ld_impl_linux-64=2.35.1=h7274673_9
libcurl=7.77.0=h2574ce0_0
libedit=3.1.20191231=he28a2e2_2
libev=4.33=h516909a_1
libffi=3.3=he6710b0_2
libgcc-ng=9.3.0=h5101ec6_17
libgfortran-ng=7.5.0=h14aa051_19
libgfortran4=7.5.0=h14aa051_19
libgomp=9.3.0=h5101ec6_17
libiconv=1.15=h63c8f33_5
libidn2=2.3.1=h27cfd23_0
libnetcdf=4.6.1=h2053bdc_3
libnghttp2=1.43.0=h812cca2_0
libpng=1.6.37=hbc83047_0
libprotobuf=3.17.2=h780b84a_0
libsodium=1.0.18=h36c2ea0_1
libssh2=1.9.0=ha56f1ee_6
libstdcxx-ng=9.3.0=hd4cf53a_17
libtasn1=4.16.0=h27cfd23_0
libtiff=4.2.0=h85742a9_0
libunistring=0.9.10=h27cfd23_0
libuuid=2.32.1=h7f98852_1000
libuv=1.40.0=h7b6447c_0
libwebp-base=1.2.0=h27cfd23_0
libxcb=1.13=h7f98852_1003
libxml2=2.9.10=hb55368b_3
locket=0.2.0=py_2
lz4-c=1.9.3=h2531618_0
markupsafe=2.0.1=py38h497a2fe_0
matplotlib=3.3.4=py38h06a4308_0
matplotlib-base=3.3.4=py38h0efea84_0
matplotlib-inline=0.1.2=pyhd8ed1ab_2
mdanalysis=1.1.1=py38h709712a_0
mistune=0.8.4=py38h497a2fe_1003
mkl=2021.2.0=h06a4308_296
mkl-service=2.3.0=py38h27cfd23_1
mkl_fft=1.3.0=py38h42c9631_2
mkl_random=1.2.1=py38ha9443f7_2
mmpbsa-py=16.0=pypi_0
mmtf-python=1.1.2=py_0
mock=4.0.3=py38h578d9bd_1
modeller
msgpack-python=1.0.2=py38h1fd1430_1
nbclassic=0.3.1=pyhd8ed1ab_1
nbclient=0.5.3=pyhd8ed1ab_0
nbconvert=6.0.7=py38h578d9bd_3
nbformat=5.1.3=pyhd8ed1ab_0
ncurses=6.2=he6710b0_1
nest-asyncio=1.5.1=pyhd8ed1ab_0
netcdf4=1.5.6=py38hd5c503a_0
nettle=3.7.3=hbbd107a_1
networkx=2.3=py_0
nglview=3.0.3=pyh8a188c0_0
ninja=1.10.2=hff7bd54_1
notebook=6.4.0=pyha770c72_0
numpy=1.20.2=py38h2d18471_0
numpy-base=1.20.2=py38hfae3a4d_0
nvidia-ml=7.352.0=py_0
olefile=0.46=py_0
openh264=2.1.0=hd408876_0
openssl=1.1.1k=h7f98852_0
packaging=20.9=pyh44b312d_0
packmol-memgen=1.0.5rc0=pypi_0
pandas=1.2.4=py38h1abd341_0
pandoc=2.14.0.1=h7f98852_0
pandocfilters=1.4.2=py_1
parmed=3.2.0=pypi_0
parso=0.8.2=pyhd8ed1ab_0
partd=1.2.0=pyhd8ed1ab_0
pathtools=0.1.2=py_1
patsy=0.5.1=py_0
pcre=8.44=he1b5a44_0
pdb4amber=1.7.dev0=pypi_0
pexpect=4.8.0=pyh9f0ad1d_2
pickleshare=0.7.5=py_1003
pillow=8.2.0=py38he98fc37_0
pip=21.1.2=py38h06a4308_0
prometheus_client=0.11.0=pyhd8ed1ab_0
promise=2.3=py38h578d9bd_3
prompt-toolkit=3.0.18=pyha770c72_0
prompt_toolkit=3.0.18=hd8ed1ab_0
protobuf=3.17.2=py38h709712a_0
psutil=5.8.0=py38h497a2fe_1
pthread-stubs=0.4=h36c2ea0_1001
ptyprocess=0.7.0=pyhd3deb0d_0
pybind11=2.6.2=py38h1fd1430_0
pybind11-global=2.6.2=py38h1fd1430_0
pycparser=2.20=pyh9f0ad1d_2
pygments=2.9.0=pyhd8ed1ab_0
pyopenssl=20.0.1=pyhd8ed1ab_0
pyparsing=2.4.7=pyh9f0ad1d_0
pyqt=5.9.2=py38h05f1152_4
pyrosetta=2021.22+release.443f21d=py38_0
pyrsistent=0.17.3=py38h497a2fe_2
pysocks=1.7.1=py38h578d9bd_3
python=3.8.10=h12debd9_8
python-blosc=1.10.2=py38h1abd341_0
python-dateutil=2.8.1=py_0
python_abi=3.8=1_cp38
pytraj=2.0.5=pypi_0
pytz=2021.1=pyhd8ed1ab_0
pyyaml=5.4.1=py38h497a2fe_0
pyzmq=22.1.0=py38h2035c66_0
qt=5.9.7=h5867ecd_1
qtconsole=5.1.0=pyhd8ed1ab_0
qtpy=1.9.0=py_0
readline=8.1=h27cfd23_0
requests=2.25.1=pyhd3deb0d_0
sander=16.0=pypi_0
scikit-learn=0.24.2=py38ha9443f7_0
scipy=1.6.2=py38had2a1c9_1
seaborn=0.11.1=hd8ed1ab_1
seaborn-base=0.11.1=pyhd8ed1ab_1
send2trash=1.5.0=py_0
sentry-sdk=1.1.0=pyhd8ed1ab_0
setuptools=52.0.0=py38h06a4308_0
shortuuid=1.0.1=py38h578d9bd_4
sip=4.19.13=py38he6710b0_0
six=1.15.0=py38h06a4308_0
smmap=3.0.5=pyh44b312d_0
sniffio=1.2.0=py38h578d9bd_1
sortedcontainers=2.4.0=pyhd8ed1ab_0
sqlite=3.35.4=hdfb4753_0
statsmodels=0.12.2=py38h5c078b8_0
subprocess32=3.5.4=py_1
tblib=1.7.0=pyhd8ed1ab_0
terminado=0.10.1=py38h578d9bd_0
testpath=0.5.0=pyhd8ed1ab_0
threadpoolctl=2.1.0=pyh5ca1d4c_0
tk=8.6.10=hbc83047_0
toolz=0.11.1=py_0
torch
torchaudio=0.8.1=py38
torchvision=0.9.1=py38_cu102
tornado=6.1=py38h497a2fe_1
tqdm=4.61.0=pyhd8ed1ab_0
traitlets=5.0.5=py_0
typing_extensions=3.7.4.3=pyha847dfd_0
urllib3=1.26.5=pyhd8ed1ab_0
wandb=0.10.31=pyhd8ed1ab_0
watchdog=0.10.4=py38h578d9bd_0
wcwidth=0.2.5=pyh9f0ad1d_2
webencodings=0.5.1=py_1
websocket-client=0.57.0=py38h578d9bd_4
wheel=0.36.2=pyhd3eb1b0_0
widgetsnbextension=3.5.1=py38h578d9bd_4
xorg-libxau=1.0.9=h7f98852_0
xorg-libxdmcp=1.1.3=h7f98852_0
xz=5.2.5=h7b6447c_0
yaml=0.2.5=h516909a_0
zeromq=4.3.4=h9c3ff4c_0
zict=2.0.0=py_0
zipp=3.4.1=pyhd8ed1ab_0
zlib=1.2.11=h7b6447c_3
zstd=1.4.9=haebb681_0