-
Notifications
You must be signed in to change notification settings - Fork 1
/
environment.yml
336 lines (335 loc) · 10.4 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
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
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
name: GNNimplicit
channels:
- conda-forge
dependencies:
- _libgcc_mutex=0.1=conda_forge
- _openmp_mutex=4.5=2_kmp_llvm
- alabaster=0.7.13=pyhd8ed1ab_0
- ambertools=21.9=py39h69e27f8_0
- antlr-python-runtime=4.9.3=pyhd8ed1ab_1
- anyio=3.6.2=pyhd8ed1ab_0
- apbs=1.5=hd8ae8d1_0
- argon2-cffi=21.3.0=pyhd8ed1ab_0
- argon2-cffi-bindings=21.2.0=py39hb9d737c_3
- arpack=3.7.0=hdefa2d7_2
- asttokens=2.2.1=pyhd8ed1ab_0
- astunparse=1.6.3=pyhd8ed1ab_0
- async-lru=2.0.4=pyhd8ed1ab_0
- attrs=22.2.0=pyh71513ae_0
- babel=2.12.1=pyhd8ed1ab_1
- backcall=0.2.0=pyh9f0ad1d_0
- backports=1.0=pyhd8ed1ab_3
- backports.functools_lru_cache=1.6.4=pyhd8ed1ab_0
- beautifulsoup4=4.11.2=pyha770c72_0
- bleach=6.0.0=pyhd8ed1ab_0
- blosc=1.21.3=hafa529b_0
- boost=1.74.0=py39h5472131_5
- boost-cpp=1.74.0=h75c5d50_8
- brotli=1.0.9=h166bdaf_8
- brotli-bin=1.0.9=h166bdaf_8
- brotlipy=0.7.0=py39hb9d737c_1005
- bzip2=1.0.8=h7f98852_4
- c-ares=1.18.1=h7f98852_0
- ca-certificates=2022.12.7=ha878542_0
- cached-property=1.5.2=hd8ed1ab_1
- cached_property=1.5.2=pyha770c72_1
- cachetools=5.3.0=pyhd8ed1ab_0
- cairo=1.16.0=ha61ee94_1014
- certifi=2022.12.7=pyhd8ed1ab_0
- cffi=1.15.1=py39he91dace_3
- charset-normalizer=2.1.1=pyhd8ed1ab_0
- colorama=0.4.6=pyhd8ed1ab_0
- comm=0.1.2=pyhd8ed1ab_0
- contourpy=1.0.7=py39h4b4f3f3_0
- coverage=7.2.1=py39h72bdee0_0
- cryptography=39.0.2=py39h079d5ae_0
- cudatoolkit=11.7.0=hd8887f6_11
- cudnn=8.4.1.50=hed8a83a_0
- curl=7.88.1=hdc1c0ab_0
- cycler=0.11.0=pyhd8ed1ab_0
- cython=0.29.33=py39h227be39_0
- debugpy=1.6.6=py39h227be39_0
- decorator=5.1.1=pyhd8ed1ab_0
- deeptime=0.4.4=py39h2ad29b5_0
- defusedxml=0.7.1=pyhd8ed1ab_0
- dill=0.3.6=pyhd8ed1ab_1
- docutils=0.19=py39hf3d152e_1
- entrypoints=0.4=pyhd8ed1ab_0
- exceptiongroup=1.1.0=pyhd8ed1ab_0
- executing=1.2.0=pyhd8ed1ab_0
- expat=2.5.0=h27087fc_0
- fftw=3.3.10=nompi_hf0379b8_106
- flit-core=3.8.0=pyhd8ed1ab_0
- 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
- fonttools=4.39.0=py39h72bdee0_0
- freetype=2.12.1=hca18f0e_1
- gettext=0.21.1=h27087fc_0
- googledrivedownloader=0.4=pyhd3deb0d_1
- greenlet=2.0.2=py39h227be39_0
- h5py=3.8.0=mpi_mpich_py39hadaddcd_0
- hdf4=4.2.15=h9772cbc_5
- hdf5=1.12.2=mpi_mpich_h5d83325_1
- html5lib=1.1=pyh9f0ad1d_0
- icu=70.1=h27087fc_0
- idna=3.4=pyhd8ed1ab_0
- imagesize=1.4.1=pyhd8ed1ab_0
- importlib-metadata=6.0.0=pyha770c72_0
- importlib-resources=5.12.0=pyhd8ed1ab_0
- importlib_metadata=6.0.0=hd8ed1ab_0
- importlib_resources=5.12.0=pyhd8ed1ab_0
- iniconfig=2.0.0=pyhd8ed1ab_0
- ipykernel=6.21.3=pyh210e3f2_0
- ipython=8.11.0=pyh41d4057_0
- ipython_genutils=0.2.0=py_1
- ipywidgets=7.7.3=pyhd8ed1ab_0
- isodate=0.6.1=pyhd8ed1ab_0
- jedi=0.18.2=pyhd8ed1ab_0
- jinja2=3.1.2=pyhd8ed1ab_1
- joblib=1.2.0=pyhd8ed1ab_0
- jpeg=9e=h0b41bf4_3
- json5=0.9.14=pyhd8ed1ab_0
- jsonschema=4.17.3=pyhd8ed1ab_0
- jupyter-lsp=2.2.0=pyhd8ed1ab_0
- jupyter_client=8.0.3=pyhd8ed1ab_0
- jupyter_core=5.2.0=py39hf3d152e_0
- jupyter_events=0.6.3=pyhd8ed1ab_0
- jupyter_server=2.4.0=pyhd8ed1ab_0
- jupyter_server_terminals=0.4.4=pyhd8ed1ab_1
- jupyterlab=4.0.5=pyhd8ed1ab_0
- jupyterlab_pygments=0.2.2=pyhd8ed1ab_0
- jupyterlab_server=2.24.0=pyhd8ed1ab_0
- jupyterlab_widgets=1.1.5=pyhd8ed1ab_0
- keyutils=1.6.1=h166bdaf_0
- kiwisolver=1.4.4=py39hf939315_1
- krb5=1.20.1=h81ceb04_0
- lcms2=2.15=hfd0df8a_0
- ld_impl_linux-64=2.40=h41732ed_0
- lerc=4.0.0=h27087fc_0
- libaec=1.0.6=hcb278e6_1
- libblas=3.9.0=16_linux64_mkl
- libbrotlicommon=1.0.9=h166bdaf_8
- libbrotlidec=1.0.9=h166bdaf_8
- libbrotlienc=1.0.9=h166bdaf_8
- libcblas=3.9.0=16_linux64_mkl
- libcurl=7.88.1=hdc1c0ab_0
- libdeflate=1.17=h0b41bf4_0
- libedit=3.1.20191231=he28a2e2_2
- libev=4.33=h516909a_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=2.74.1=h606061b_1
- libgomp=12.2.0=h65d4601_19
- libhwloc=2.9.0=hd6dc26d_0
- libiconv=1.17=h166bdaf_0
- liblapack=3.9.0=16_linux64_mkl
- libllvm11=11.1.0=he0ac6c6_5
- libnetcdf=4.8.1=mpi_mpich_hcd871d9_6
- libnghttp2=1.52.0=h61bc06f_0
- libnsl=2.0.0=h7f98852_0
- libpng=1.6.39=h753d276_0
- libprotobuf=3.20.2=h6239696_0
- libsodium=1.0.18=h36c2ea0_1
- libsqlite=3.40.0=h753d276_0
- libssh2=1.10.0=hf14f497_3
- libstdcxx-ng=12.2.0=h46fd767_19
- libtiff=4.5.0=h6adf6a1_2
- libuuid=2.32.1=h7f98852_1000
- libwebp-base=1.2.4=h166bdaf_0
- libxcb=1.13=h7f98852_1004
- libxml2=2.10.3=h7463322_0
- libxslt=1.1.37=h873f0b0_0
- libzip=1.9.2=hc929e4a_1
- libzlib=1.2.13=h166bdaf_4
- llvm-openmp=15.0.7=h0cdce71_0
- llvmlite=0.39.1=py39h7d9a04d_1
- lxml=4.9.2=py39h14694de_0
- lz4-c=1.9.4=hcb278e6_0
- lzo=2.10=h516909a_1000
- magma=2.5.4=hc72dce7_4
- markupsafe=2.1.2=py39h72bdee0_0
- matplotlib-base=3.7.1=py39he190548_0
- matplotlib-inline=0.1.6=pyhd8ed1ab_0
- mdtraj=1.9.7=py39h62423bb_4
- mistune=2.0.5=pyhd8ed1ab_0
- mkl=2022.2.1=h84fe81f_16997
- mpi=1.0=mpich
- mpi4py=3.1.4=py39h32b9844_0
- mpich=4.0.3=h846660c_100
- multiprocess=0.70.14=py39hb9d737c_3
- munkres=1.1.4=pyh9f0ad1d_0
- nbclassic=0.5.3=pyhb4ecaf3_3
- nbclient=0.7.2=pyhd8ed1ab_0
- nbconvert=7.2.9=pyhd8ed1ab_0
- nbconvert-core=7.2.9=pyhd8ed1ab_0
- nbconvert-pandoc=7.2.9=pyhd8ed1ab_0
- nbformat=5.7.3=pyhd8ed1ab_0
- nccl=2.14.3.1=h0800d71_0
- ncurses=6.3=h27087fc_1
- nest-asyncio=1.5.6=pyhd8ed1ab_0
- netcdf-fortran=4.5.4=mpi_mpich_hd09bd1e_2
- networkx=3.0=pyhd8ed1ab_0
- nglview=3.0.3=pyh8a188c0_0
- ninja=1.11.1=h924138e_0
- notebook=6.5.3=pyha770c72_0
- notebook-shim=0.2.2=pyhd8ed1ab_0
- numba=0.56.4=py39h61ddf18_0
- numexpr=2.7.3=py39hde0f152_1
- numpy=1.23.5=py39h3d75532_0
- numpydoc=1.5.0=pyhd8ed1ab_0
- ocl-icd=2.3.1=h7f98852_0
- ocl-icd-system=1.0.0=1
- omegaconf=2.3.0=pyhd8ed1ab_0
- openff-amber-ff-ports=0.0.3=pyh6c4a22f_0
- openff-forcefields=2023.02.1=pyh1a96a4e_0
- openff-interchange=0.2.3=pyhd8ed1ab_1
- openff-interchange-base=0.2.3=pyhd8ed1ab_1
- openff-toolkit=0.12.1=pyhd8ed1ab_0
- openff-toolkit-base=0.12.1=pyhd8ed1ab_0
- openff-units=0.2.0=pyh1a96a4e_0
- openff-utilities=0.1.8=pyh1a96a4e_0
- openjpeg=2.5.0=hfec8fc6_2
- openmm=8.0.0=py39hc5dd2c2_0
- openmm-torch=1.0=cuda112py39h47d0fa4_0
- openmmforcefields=0.11.2=pyhd8ed1ab_1
- openmoltools=0.8.8=pyhd8ed1ab_1
- openssl=3.0.8=h0b41bf4_0
- packaging=23.0=pyhd8ed1ab_0
- packmol=20.010=h86c2bf4_0
- pandas=1.5.3=py39h2ad29b5_0
- pandoc=2.19.2=h32600fe_2
- pandocfilters=1.5.0=pyhd8ed1ab_0
- panedr=0.7.1=pyhd8ed1ab_0
- parmed=3.4.4=py39h227be39_0
- parso=0.8.3=pyhd8ed1ab_0
- pathos=0.3.0=pyhd8ed1ab_0
- patsy=0.5.3=pyhd8ed1ab_0
- pbr=5.11.1=pyhd8ed1ab_0
- pcre2=10.40=hc3806b6_0
- pdbfixer=1.8.1=pyh6c4a22f_0
- perl=5.32.1=2_h7f98852_perl5
- pexpect=4.8.0=pyh1a96a4e_2
- pickleshare=0.7.5=py_1003
- pillow=9.4.0=py39h2320bf1_1
- pint=0.20.1=pyhd8ed1ab_0
- pip=23.0.1=pyhd8ed1ab_0
- pixman=0.40.0=h36c2ea0_0
- pkgutil-resolve-name=1.3.10=pyhd8ed1ab_0
- platformdirs=3.1.0=pyhd8ed1ab_0
- pluggy=1.0.0=pyhd8ed1ab_5
- pooch=1.7.0=pyhd8ed1ab_0
- pox=0.3.2=pyhd8ed1ab_0
- ppft=1.7.6.6=pyhd8ed1ab_0
- prometheus_client=0.16.0=pyhd8ed1ab_0
- prompt-toolkit=3.0.38=pyha770c72_0
- prompt_toolkit=3.0.38=hd8ed1ab_0
- psutil=5.9.4=py39hb9d737c_0
- pthread-stubs=0.4=h36c2ea0_1001
- ptyprocess=0.7.0=pyhd3deb0d_0
- pure_eval=0.2.2=pyhd8ed1ab_0
- pycairo=1.23.0=py39h23c5bb2_0
- pycparser=2.21=pyhd8ed1ab_0
- pydantic=1.10.5=py39h72bdee0_0
- pyedr=0.7.1=pyhd8ed1ab_0
- pyemma=2.5.12=py39h4661b88_1
- pygments=2.14.0=pyhd8ed1ab_0
- pyopenssl=23.0.0=pyhd8ed1ab_0
- pyparsing=3.0.9=pyhd8ed1ab_0
- pyrsistent=0.19.3=py39h72bdee0_0
- pysocks=1.7.1=pyha2e5f31_6
- pytables=3.7.0=py39h6a7961f_3
- pytest=7.2.2=pyhd8ed1ab_0
- pytest-cov=4.0.0=pyhd8ed1ab_0
- python=3.9.16=h2782a2a_0_cpython
- python-constraint=1.4.0=py_0
- python-dateutil=2.8.2=pyhd8ed1ab_0
- python-fastjsonschema=2.16.3=pyhd8ed1ab_0
- python-json-logger=2.0.7=pyhd8ed1ab_0
- python_abi=3.9=3_cp39
- pytorch=1.11.0=cuda112py39ha0cca9b_1
- pytorch_cluster=1.5.9=py39h99bd56b_2
- pytorch_geometric=2.1.0.post1=pyhd8ed1ab_0
- pytorch_scatter=2.0.8=cuda112py39h99bd56b_2
- pytorch_sparse=0.6.14=py39h99bd56b_0
- pytorch_spline_conv=1.2.1=cuda112py39h99bd56b_3
- pytz=2022.7.1=pyhd8ed1ab_0
- pyyaml=6.0=py39hb9d737c_5
- pyzmq=25.0.0=py39h0be026e_0
- rdflib=6.2.0=pyhd8ed1ab_0
- rdkit=2022.09.1=py39h79face8_0
- readline=8.1.2=h0f457ee_0
- reportlab=3.6.12=py39h8bbe095_2
- requests=2.28.2=pyhd8ed1ab_0
- rfc3339-validator=0.1.4=pyhd8ed1ab_0
- rfc3986-validator=0.1.1=pyh9f0ad1d_0
- scikit-learn=1.2.1=py39h86b2a18_0
- scipy=1.10.1=py39h7360e5f_0
- seaborn=0.12.2=hd8ed1ab_0
- seaborn-base=0.12.2=pyhd8ed1ab_0
- send2trash=1.8.0=pyhd8ed1ab_0
- setuptools=67.5.1=pyhd8ed1ab_0
- six=1.16.0=pyh6c4a22f_0
- sleef=3.5.1=h9b69904_2
- smirnoff99frosst=1.1.0=pyh44b312d_0
- snappy=1.1.9=hbd366e4_2
- sniffio=1.3.0=pyhd8ed1ab_0
- snowballstemmer=2.2.0=pyhd8ed1ab_0
- soupsieve=2.3.2.post1=pyhd8ed1ab_0
- sphinx=6.1.3=pyhd8ed1ab_0
- sphinxcontrib-applehelp=1.0.4=pyhd8ed1ab_0
- sphinxcontrib-devhelp=1.0.2=py_0
- sphinxcontrib-htmlhelp=2.0.1=pyhd8ed1ab_0
- sphinxcontrib-jsmath=1.0.1=py_0
- sphinxcontrib-qthelp=1.0.3=py_0
- sphinxcontrib-serializinghtml=1.1.5=pyhd8ed1ab_2
- sqlalchemy=2.0.5.post1=py39h72bdee0_0
- stack_data=0.6.2=pyhd8ed1ab_0
- statsmodels=0.13.5=py39h2ae25f5_2
- tbb=2021.8.0=hf52228f_0
- terminado=0.17.1=pyh41d4057_0
- threadpoolctl=3.1.0=pyh8a188c0_0
- tinycss2=1.2.1=pyhd8ed1ab_0
- tinydb=4.7.1=pyhd8ed1ab_0
- tk=8.6.12=h27826a3_0
- toml=0.10.2=pyhd8ed1ab_0
- tomli=2.0.1=pyhd8ed1ab_0
- tornado=6.2=py39hb9d737c_1
- tqdm=4.65.0=pyhd8ed1ab_1
- traitlets=5.9.0=pyhd8ed1ab_0
- typing-extensions=4.4.0=hd8ed1ab_0
- typing_extensions=4.4.0=pyha770c72_0
- tzdata=2022g=h191b570_0
- unicodedata2=15.0.0=py39hb9d737c_0
- urllib3=1.26.14=pyhd8ed1ab_0
- validators=0.20.0=pyhd8ed1ab_0
- wcwidth=0.2.6=pyhd8ed1ab_0
- webencodings=0.5.1=py_1
- websocket-client=1.5.1=pyhd8ed1ab_0
- wheel=0.38.4=pyhd8ed1ab_0
- widgetsnbextension=3.6.1=pyha770c72_0
- xmltodict=0.13.0=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=h0b41bf4_0
- xorg-libxau=1.0.9=h7f98852_0
- xorg-libxdmcp=1.1.3=h7f98852_0
- xorg-libxext=1.3.4=h0b41bf4_2
- xorg-libxrender=0.9.10=h7f98852_1003
- xorg-libxt=1.2.1=h7f98852_2
- 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
- yaml=0.2.5=h7f98852_2
- zeromq=4.3.4=h9c3ff4c_1
- zipp=3.15.0=pyhd8ed1ab_0
- zlib=1.2.13=h166bdaf_4
- zstd=1.5.2=h3eb15da_6