-
Notifications
You must be signed in to change notification settings - Fork 14
/
env_gpu.yml
254 lines (254 loc) · 7.83 KB
/
env_gpu.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
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
250
251
252
253
254
name: md
channels:
- conda-forge
- defaults
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=2_gnu
- ambertools=23.3=py310h05519df_6
- arpack=3.8.0=nompi_h0baa96a_101
- aws-c-auth=0.7.18=he0b1f16_0
- aws-c-cal=0.6.11=heb1d5e4_0
- aws-c-common=0.9.15=hd590300_0
- aws-c-compression=0.2.18=hce8ee76_3
- aws-c-event-stream=0.4.2=h01f5eca_8
- aws-c-http=0.8.1=hdb68c23_10
- aws-c-io=0.14.7=hbfbeace_6
- aws-c-mqtt=0.10.4=h50844eb_0
- aws-c-s3=0.5.7=h6be9164_2
- aws-c-sdkutils=0.1.15=hce8ee76_3
- aws-checksums=0.1.18=hce8ee76_3
- aws-crt-cpp=0.26.8=h2150271_2
- aws-sdk-cpp=1.11.267=hddb5a97_7
- blosc=1.21.5=hc2324a3_1
- bokeh=3.4.1=pyhd8ed1ab_0
- brotli=1.1.0=hd590300_1
- brotli-bin=1.1.0=hd590300_1
- brotli-python=1.1.0=py310hc6cd4ac_1
- bzip2=1.0.8=hd590300_5
- c-ares=1.28.1=hd590300_0
- ca-certificates=2024.2.2=hbcca054_0
- cairo=1.18.0=h3faef2a_0
- certifi=2024.2.2=pyhd8ed1ab_0
- chardet=5.2.0=py310hff52083_1
- click=8.1.7=unix_pyh707e725_0
- cloudpickle=3.0.0=pyhd8ed1ab_0
- contourpy=1.2.1=py310hd41b1e2_0
- cycler=0.12.1=pyhd8ed1ab_0
- cytoolz=0.12.3=py310h2372a71_0
- dask=2024.5.0=pyhd8ed1ab_0
- dask-core=2024.5.0=pyhd8ed1ab_0
- dask-expr=1.1.0=pyhd8ed1ab_0
- distributed=2024.5.0=pyhd8ed1ab_0
- expat=2.6.2=h59595ed_0
- fftw=3.3.10=nompi_hc118613_108
- 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=h77eed37_2
- fontconfig=2.14.2=h14ed4e7_0
- fonts-conda-ecosystem=1=0
- fonts-conda-forge=1=0
- fonttools=4.51.0=py310h2372a71_0
- freetype=2.12.1=h267a509_2
- freetype-py=2.3.0=pyhd8ed1ab_0
- fsspec=2024.3.1=pyhca7485f_0
- gflags=2.2.2=he1b5a44_1004
- git=2.45.0=pl5321hef9f9f3_1
- glog=0.7.0=hed5481d_0
- greenlet=3.0.3=py310hc6cd4ac_0
- gromacs=2023.4=nompi_cuda_h6303bc7_3
- hdf4=4.2.15=h2a13503_7
- hdf5=1.14.3=nompi_h4f84152_101
- icu=73.2=h59595ed_0
- importlib-metadata=7.1.0=pyha770c72_0
- importlib_metadata=7.1.0=hd8ed1ab_0
- jinja2=3.1.3=pyhd8ed1ab_0
- joblib=1.4.2=pyhd8ed1ab_0
- keyutils=1.6.1=h166bdaf_0
- kiwisolver=1.4.5=py310hd41b1e2_1
- krb5=1.21.2=h659d440_0
- lcms2=2.16=hb7c19ff_0
- ld_impl_linux-64=2.40=h55db66e_0
- lerc=4.0.0=h27087fc_0
- libabseil=20240116.2=cxx17_h59595ed_0
- libaec=1.1.3=h59595ed_0
- libarrow=15.0.2=hefa796f_6_cpu
- libarrow-acero=15.0.2=hbabe93e_6_cpu
- libarrow-dataset=15.0.2=hbabe93e_6_cpu
- libarrow-flight=15.0.2=hc4f8a93_6_cpu
- libarrow-flight-sql=15.0.2=he4f5ca8_6_cpu
- libarrow-gandiva=15.0.2=hc1954e9_6_cpu
- libarrow-substrait=15.0.2=he4f5ca8_6_cpu
- libblas=3.9.0=22_linux64_openblas
- libboost=1.82.0=h6fcfa73_6
- libboost-python=1.82.0=py310hcb52e73_6
- libbrotlicommon=1.1.0=hd590300_1
- libbrotlidec=1.1.0=hd590300_1
- libbrotlienc=1.1.0=hd590300_1
- libcblas=3.9.0=22_linux64_openblas
- libcrc32c=1.1.2=h9c3ff4c_0
- libcurl=8.7.1=hca28451_0
- libdeflate=1.20=hd590300_0
- libedit=3.1.20191231=he28a2e2_2
- libev=4.33=hd590300_2
- libevent=2.1.12=hf998b51_1
- libexpat=2.6.2=h59595ed_0
- libffi=3.4.2=h7f98852_5
- libgcc-ng=13.2.0=h77fa898_7
- libgfortran-ng=13.2.0=h69a702a_7
- libgfortran5=13.2.0=hca663fb_7
- libglib=2.80.0=hf2295e7_6
- libgomp=13.2.0=h77fa898_7
- libgoogle-cloud=2.23.0=h9be4e54_1
- libgoogle-cloud-storage=2.23.0=hc7a4891_1
- libgrpc=1.62.2=h15f2491_0
- libhwloc=2.10.0=default_h2fb2949_1000
- libiconv=1.17=hd590300_2
- libjpeg-turbo=3.0.0=hd590300_1
- liblapack=3.9.0=22_linux64_openblas
- libllvm16=16.0.6=hb3ce162_3
- libnetcdf=4.9.2=nompi_h9612171_113
- libnghttp2=1.58.0=h47da74e_1
- libnl=3.9.0=hd590300_0
- libnsl=2.0.1=hd590300_0
- libopenblas=0.3.27=pthreads_h413a1c8_0
- libparquet=15.0.2=hacf5a1f_6_cpu
- libpng=1.6.43=h2797004_0
- libprotobuf=4.25.3=h08a7969_0
- libre2-11=2023.09.01=h5a48ba9_2
- libsqlite=3.45.3=h2797004_0
- libssh2=1.11.0=h0841786_0
- libstdcxx-ng=13.2.0=hc0a3c3a_7
- libthrift=0.19.0=hb90f79a_1
- libtiff=4.6.0=h1dd3fc0_3
- libutf8proc=2.8.0=h166bdaf_0
- libuuid=2.38.1=h0b41bf4_0
- libwebp-base=1.4.0=hd590300_0
- libxcb=1.15=h0b41bf4_0
- libxcrypt=4.4.36=hd590300_1
- libxml2=2.12.6=h232c23b_2
- libzip=1.10.1=h2629f0a_3
- libzlib=1.2.13=hd590300_5
- locket=1.0.0=pyhd8ed1ab_0
- lz4=4.3.3=py310h350c4a5_0
- lz4-c=1.9.4=hcb278e6_0
- markupsafe=2.1.5=py310h2372a71_0
- matplotlib-base=3.8.4=py310h62c0568_0
- mpi=1.0=openmpi
- mpi4py=3.1.5=py310h2a790f2_1
- msgpack-python=1.0.7=py310hd41b1e2_0
- munkres=1.1.4=pyh9f0ad1d_0
- ncurses=6.4.20240210=h59595ed_0
- netcdf-fortran=4.6.1=nompi_hacb5139_103
- numpy=1.26.4=py310hb13e2d6_0
- ocl-icd=2.3.2=hd590300_1
- openjpeg=2.5.2=h488ebb8_0
- openmpi=4.1.6=hc5af2df_101
- openssl=3.3.0=hd590300_0
- orc=2.0.0=h17fec99_1
- packaging=24.0=pyhd8ed1ab_0
- packmol=20.010=h86c2bf4_0
- parmed=4.2.2=py310hc6cd4ac_1
- partd=1.4.2=pyhd8ed1ab_0
- pcre2=10.43=hcad00b1_0
- perl=5.32.1=7_hd590300_perl5
- pillow=10.3.0=py310hf73ecf8_0
- pip=24.0=pyhd8ed1ab_0
- pixman=0.43.2=h59595ed_0
- plotly=5.24.1=pyhd8ed1ab_0
- psutil=5.9.8=py310h2372a71_0
- pthread-stubs=0.4=h36c2ea0_1001
- pyarrow=15.0.2=py310hd207890_6_cpu
- pyarrow-hotfix=0.6=pyhd8ed1ab_0
- pycairo=1.26.0=py310hda9f760_0
- pyparsing=3.1.2=pyhd8ed1ab_0
- pysocks=1.7.1=pyha2e5f31_6
- python=3.10.14=hd12c33a_0_cpython
- python-dateutil=2.9.0=pyhd8ed1ab_0
- python-tzdata=2024.1=pyhd8ed1ab_0
- python_abi=3.10=4_cp310
- pytz=2024.1=pyhd8ed1ab_0
- pyyaml=6.0.1=py310h2372a71_1
- rdkit=2023.09.6=py310hb79e901_1
- rdma-core=51.0=hd3aeb46_0
- re2=2023.09.01=h7f4b329_2
- readline=8.2=h8228510_1
- reportlab=4.1.0=py310h2372a71_0
- rlpycairo=0.2.0=pyhd8ed1ab_0
- s2n=1.4.12=h06160fa_0
- scipy=1.13.0=py310h93e2701_1
- setuptools=69.5.1=pyhd8ed1ab_0
- six=1.16.0=pyh6c4a22f_0
- snappy=1.2.0=hdb0a2a9_1
- sortedcontainers=2.4.0=pyhd8ed1ab_0
- sqlalchemy=2.0.30=py310hc51659f_0
- tblib=3.0.0=pyhd8ed1ab_0
- tk=8.6.13=noxft_h4845f30_101
- toolz=0.12.1=pyhd8ed1ab_0
- tornado=6.4=py310h2372a71_0
- typing-extensions=4.11.0=hd8ed1ab_0
- typing_extensions=4.11.0=pyha770c72_0
- tzdata=2024a=h0c530f3_0
- ucx=1.15.0=ha691c75_8
- unicodedata2=15.1.0=py310h2372a71_0
- urllib3=2.2.1=pyhd8ed1ab_0
- wheel=0.43.0=pyhd8ed1ab_1
- xorg-kbproto=1.0.7=h7f98852_1002
- xorg-libice=1.1.1=hd590300_0
- xorg-libsm=1.2.4=h7391055_0
- xorg-libx11=1.8.9=h8ee46fc_0
- xorg-libxau=1.0.11=hd590300_0
- xorg-libxdmcp=1.1.3=h7f98852_0
- xorg-libxext=1.3.4=h0b41bf4_2
- xorg-libxrender=0.9.11=hd590300_0
- xorg-libxt=1.3.0=hd590300_1
- xorg-renderproto=0.11.1=h7f98852_1002
- xorg-xextproto=7.3.0=h0b41bf4_1003
- xorg-xproto=7.0.31=h7f98852_1007
- xyzservices=2024.4.0=pyhd8ed1ab_0
- xz=5.2.6=h166bdaf_0
- yaml=0.2.5=h7f98852_2
- zict=3.0.0=pyhd8ed1ab_0
- zipp=3.17.0=pyhd8ed1ab_0
- zlib=1.2.13=hd590300_5
- zstd=1.5.6=ha6fb4c9_0
- pip:
- amberutils==21.0
- asyncssh==2.14.2
- bcrypt==4.1.3
- cffi==1.16.0
- cryptography==42.0.7
- descartes==1.1.0
- dill==0.3.8
- edgembar==0.2
- fasteners==0.19
- gmx-mmpbsa==1.6.1
- griddataformats==1.0.2
- mda-xdrlib==0.2.0
- mdanalysis==2.7.0
- mizani==0.11.2
- mmpbsa-py==16.0
- mmtf-python==1.1.3
- mrcfile==1.5.0
- multiprocess==0.70.16
- packmol-memgen==2023.2.24
- palettable==3.3.3
- pandas==2.2.2
- paramiko==3.4.0
- patsy==0.5.6
- pdb4amber==22.0
- plotnine==0.13.5
- prolif==2.0.3
- pycparser==2.22
- pymsmt==22.0
- pynacl==1.5.0
- pyqt5==5.15.10
- pyqt5-qt5==5.15.2
- pyqt5-sip==12.13.0
- pytraj==2.0.6
- sander==22.0
- seaborn==0.11.2
- statsmodels==0.14.1
- threadpoolctl==3.5.0
- tqdm==4.66.4