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CP-catalysis-env

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  1. environment.yml +361 -0
environment.yml ADDED
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1
+ name: cp-al-multimodel
2
+ channels:
3
+ - nvidia
4
+ - defaults
5
+ - conda-forge
6
+ dependencies:
7
+ - _libgcc_mutex=0.1
8
+ - _openmp_mutex=5.1
9
+ - binutils_impl_linux-64=2.44
10
+ - binutils_linux-64=2.44
11
+ - bzip2=1.0.8
12
+ - ca-certificates=2025.12.2
13
+ - cuda-cccl_linux-64=12.8.90
14
+ - cuda-command-line-tools=12.8.1
15
+ - cuda-compiler=12.8.1
16
+ - cuda-crt-dev_linux-64=12.8.93
17
+ - cuda-crt-tools=12.8.93
18
+ - cuda-cudart=12.8.90
19
+ - cuda-cudart-dev=12.8.90
20
+ - cuda-cudart-dev_linux-64=12.8.90
21
+ - cuda-cudart-static=12.8.90
22
+ - cuda-cudart-static_linux-64=12.8.90
23
+ - cuda-cudart_linux-64=12.8.90
24
+ - cuda-cuobjdump=12.8.90
25
+ - cuda-cupti=12.8.90
26
+ - cuda-cupti-dev=12.8.90
27
+ - cuda-cuxxfilt=12.8.90
28
+ - cuda-driver-dev=12.8.90
29
+ - cuda-driver-dev_linux-64=12.8.90
30
+ - cuda-gdb=12.8.90
31
+ - cuda-libraries=12.8.1
32
+ - cuda-libraries-dev=12.8.1
33
+ - cuda-nsight=12.8.90
34
+ - cuda-nvcc=12.8.93
35
+ - cuda-nvcc-dev_linux-64=12.8.93
36
+ - cuda-nvcc-impl=12.8.93
37
+ - cuda-nvcc-tools=12.8.93
38
+ - cuda-nvcc_linux-64=12.8.93
39
+ - cuda-nvdisasm=12.8.90
40
+ - cuda-nvml-dev=12.8.90
41
+ - cuda-nvprof=12.8.90
42
+ - cuda-nvprune=12.8.90
43
+ - cuda-nvrtc=12.8.93
44
+ - cuda-nvrtc-dev=12.8.93
45
+ - cuda-nvtx=12.8.90
46
+ - cuda-nvvm-dev_linux-64=12.8.93
47
+ - cuda-nvvm-impl=12.8.93
48
+ - cuda-nvvm-tools=12.8.93
49
+ - cuda-nvvp=12.8.93
50
+ - cuda-opencl=12.8.90
51
+ - cuda-opencl-dev=12.8.90
52
+ - cuda-profiler-api=12.8.90
53
+ - cuda-sanitizer-api=12.8.93
54
+ - cuda-toolkit=12.8.1
55
+ - cuda-tools=12.8.1
56
+ - cuda-version=12.8
57
+ - cuda-visual-tools=12.8.1
58
+ - dbus=1.16.2
59
+ - expat=2.7.4
60
+ - fontconfig=2.15.0
61
+ - freetype=2.14.1
62
+ - gcc_impl_linux-64=13.4.0
63
+ - gcc_linux-64=13.4.0
64
+ - gds-tools=1.13.1.3
65
+ - gmp=6.3.0
66
+ - gxx_impl_linux-64=13.4.0
67
+ - gxx_linux-64=13.4.0
68
+ - icu=73.1
69
+ - kernel-headers_linux-64=4.18.0
70
+ - ld_impl_linux-64=2.44
71
+ - libcublas=12.8.4.1
72
+ - libcublas-dev=12.8.4.1
73
+ - libcufft=11.3.3.83
74
+ - libcufft-dev=11.3.3.83
75
+ - libcufile=1.13.1.3
76
+ - libcufile-dev=1.13.1.3
77
+ - libcurand=10.3.9.90
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+ - libcurand-dev=10.3.9.90
79
+ - libcusolver=11.7.3.90
80
+ - libcusolver-dev=11.7.3.90
81
+ - libcusparse=12.5.8.93
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+ - libcusparse-dev=12.5.8.93
83
+ - libexpat=2.7.4
84
+ - libffi=3.4.4
85
+ - libgcc=15.2.0
86
+ - libgcc-devel_linux-64=13.4.0
87
+ - libgcc-ng=15.2.0
88
+ - libglib=2.86.3
89
+ - libgomp=15.2.0
90
+ - libiconv=1.18
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+ - libnpp=12.3.3.100
92
+ - libnpp-dev=12.3.3.100
93
+ - libnsl=2.0.0
94
+ - libnvfatbin=12.8.90
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+ - libnvfatbin-dev=12.8.90
96
+ - libnvjitlink=12.8.93
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+ - libnvjitlink-dev=12.8.93
98
+ - libnvjpeg=12.3.5.92
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+ - libnvjpeg-dev=12.3.5.92
100
+ - libpng=1.6.55
101
+ - libsanitizer=13.4.0
102
+ - libstdcxx=15.2.0
103
+ - libstdcxx-devel_linux-64=13.4.0
104
+ - libstdcxx-ng=15.2.0
105
+ - libuuid=1.41.5
106
+ - libxcb=1.17.0
107
+ - libxkbcommon=1.9.1
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+ - libxml2=2.13.9
109
+ - libzlib=1.3.1
110
+ - ncurses=6.5
111
+ - nsight-compute=2025.1.1.2
112
+ - nspr=4.37
113
+ - nss=3.117
114
+ - ocl-icd=2.3.3
115
+ - opencl-headers=2025.07.22
116
+ - openssl=3.5.5
117
+ - packaging=25.0
118
+ - pcre2=10.46
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+ - pip=26.0.1
120
+ - pthread-stubs=0.3
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+ - python=3.11.15
122
+ - readline=8.3
123
+ - setuptools=80.10.2
124
+ - sqlite=3.51.2
125
+ - sysroot_linux-64=2.28
126
+ - tk=8.6.15
127
+ - tzdata=2026a
128
+ - wheel=0.46.3
129
+ - xkeyboard-config=2.44
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+ - xorg-libx11=1.8.12
131
+ - xorg-libxau=1.0.12
132
+ - xorg-libxdmcp=1.1.5
133
+ - xorg-xorgproto=2024.1
134
+ - xz=5.8.2
135
+ - zlib=1.3.1
136
+ - pip:
137
+ - absl-py==2.4.0
138
+ - aiohappyeyeballs==2.6.1
139
+ - aiohttp==3.13.3
140
+ - aiohttp-cors==0.8.1
141
+ - aioitertools==0.13.0
142
+ - aiosignal==1.4.0
143
+ - annotated-doc==0.0.4
144
+ - annotated-types==0.7.0
145
+ - antlr4-python3-runtime==4.9.3
146
+ - anyio==4.12.1
147
+ - ase==3.27.0
148
+ - ase-db-backends==0.11.0
149
+ - atomate2==0.0.23
150
+ - attrs==25.4.0
151
+ - azure-core==1.38.3
152
+ - azure-identity==1.25.3
153
+ - azure-storage-blob==12.28.0
154
+ - bcrypt==5.0.0
155
+ - bibtexparser==1.4.4
156
+ - blake3==1.0.8
157
+ - boto3==1.42.69
158
+ - botocore==1.42.69
159
+ - calorine==3.3
160
+ - certifi==2026.2.25
161
+ - cffi==2.0.0
162
+ - charset-normalizer==3.4.6
163
+ - click==8.3.1
164
+ - cloudpickle==3.1.2
165
+ - clusterscope==0.0.18
166
+ - colorful==0.5.8
167
+ - contourpy==1.3.3
168
+ - cryptography==46.0.5
169
+ - cuda-bindings==12.9.4
170
+ - cuda-pathfinder==1.4.3
171
+ - custodian==2025.12.14
172
+ - cycler==0.12.1
173
+ - deprecated==1.3.1
174
+ - distlib==0.4.0
175
+ - dnspython==2.8.0
176
+ - e3nn==0.5.3
177
+ - emmet-core==0.86.3
178
+ - fairchem-core==2.18.0
179
+ - fastapi==0.135.1
180
+ - filelock==3.25.2
181
+ - fonttools==4.62.1
182
+ - frozenlist==1.8.0
183
+ - fsspec==2025.12.0
184
+ - gitdb==4.0.12
185
+ - gitpython==3.1.46
186
+ - google-api-core==2.30.0
187
+ - google-auth==2.49.1
188
+ - googleapis-common-protos==1.73.0
189
+ - grpcio==1.78.0
190
+ - h11==0.16.0
191
+ - h5py==3.16.0
192
+ - hf-xet==1.4.2
193
+ - httpcore==1.0.9
194
+ - httptools==0.7.1
195
+ - httpx==0.28.1
196
+ - huggingface-hub==1.7.1
197
+ - hydra-core==1.3.2
198
+ - idna==3.11
199
+ - importlib-metadata==8.7.1
200
+ - iniconfig==2.3.0
201
+ - isodate==0.7.2
202
+ - jinja2==3.1.6
203
+ - jmespath==1.1.0
204
+ - jobflow==0.3.1
205
+ - joblib==1.5.3
206
+ - jsonlines==4.0.0
207
+ - jsonschema==4.26.0
208
+ - jsonschema-specifications==2025.9.1
209
+ - kiwisolver==1.5.0
210
+ - latexcodec==3.0.1
211
+ - lightning-utilities==0.15.3
212
+ - llvmlite==0.46.0
213
+ - lmdb==1.7.3
214
+ - loguru==0.7.3
215
+ - maggma==0.72.1
216
+ - markdown==3.10.2
217
+ - markdown-it-py==4.0.0
218
+ - markupsafe==3.0.2
219
+ - matplotlib==3.10.8
220
+ - matscipy==1.2.0
221
+ - mattersim==1.2.1
222
+ - mdurl==0.1.2
223
+ - mongomock==4.3.0
224
+ - monty==2026.2.18
225
+ - mp-api==0.46.0
226
+ - mpmath==1.3.0
227
+ - msal==1.35.1
228
+ - msal-extensions==1.3.1
229
+ - msgpack==1.1.2
230
+ - multidict==6.7.1
231
+ - mypy-extensions==1.1.0
232
+ - narwhals==2.18.0
233
+ - networkx==3.6.1
234
+ - numba==0.64.0
235
+ - numpy==2.4.3
236
+ - nvidia-cublas-cu12==12.8.4.1
237
+ - nvidia-cuda-cupti-cu12==12.8.90
238
+ - nvidia-cuda-nvrtc-cu12==12.8.93
239
+ - nvidia-cuda-runtime-cu12==12.8.90
240
+ - nvidia-cudnn-cu12==9.10.2.21
241
+ - nvidia-cufft-cu12==11.3.3.83
242
+ - nvidia-cufile-cu12==1.13.1.3
243
+ - nvidia-curand-cu12==10.3.9.90
244
+ - nvidia-cusolver-cu12==11.7.3.90
245
+ - nvidia-cusparse-cu12==12.5.8.93
246
+ - nvidia-cusparselt-cu12==0.7.1
247
+ - nvidia-nccl-cu12==2.27.3
248
+ - nvidia-nvjitlink-cu12==12.8.93
249
+ - nvidia-nvshmem-cu12==3.4.5
250
+ - nvidia-nvtx-cu12==12.8.90
251
+ - omegaconf==2.3.0
252
+ - opencensus==0.11.4
253
+ - opencensus-context==0.1.3
254
+ - opentelemetry-api==1.40.0
255
+ - opentelemetry-exporter-prometheus==0.61b0
256
+ - opentelemetry-proto==1.40.0
257
+ - opentelemetry-sdk==1.40.0
258
+ - opentelemetry-semantic-conventions==0.61b0
259
+ - opt-einsum==3.4.0
260
+ - opt-einsum-fx==0.1.4
261
+ - orjson==3.11.7
262
+ - palettable==3.3.3
263
+ - pandas==3.0.1
264
+ - paramiko==3.5.1
265
+ - phonopy==3.1.0
266
+ - pillow==12.1.1
267
+ - platformdirs==4.9.4
268
+ - plotly==6.6.0
269
+ - pluggy==1.6.0
270
+ - prettytable==3.17.0
271
+ - prometheus-client==0.24.1
272
+ - propcache==0.4.1
273
+ - proto-plus==1.27.1
274
+ - protobuf==6.33.5
275
+ - psutil==7.2.2
276
+ - psycopg2-binary==2.9.11
277
+ - py-spy==0.4.1
278
+ - pyasn1==0.6.3
279
+ - pyasn1-modules==0.4.2
280
+ - pybtex==0.25.1
281
+ - pycparser==3.0
282
+ - pydantic==2.12.5
283
+ - pydantic-core==2.41.5
284
+ - pydantic-settings==2.13.1
285
+ - pydash==8.0.6
286
+ - pygments==2.19.2
287
+ - pyjwt==2.12.1
288
+ - pymatgen==2025.10.7
289
+ - pymatgen-io-validation==0.1.2
290
+ - pymongo==4.10.1
291
+ - pymysql==1.1.2
292
+ - pynacl==1.6.2
293
+ - pynep==0.0.1
294
+ - pyparsing==3.3.2
295
+ - pyre-extensions==0.0.32
296
+ - pytest==9.0.2
297
+ - python-dateutil==2.9.0.post0
298
+ - python-discovery==1.1.3
299
+ - python-dotenv==1.2.2
300
+ - python-hostlist==2.3.0
301
+ - pytz==2026.1.post1
302
+ - pyyaml==6.0.3
303
+ - pyzmq==27.1.0
304
+ - ray==2.54.0
305
+ - referencing==0.37.0
306
+ - requests==2.32.5
307
+ - rich==14.3.3
308
+ - rpds-py==0.30.0
309
+ - ruamel-yaml==0.19.1
310
+ - s3transfer==0.16.0
311
+ - scikit-learn==1.8.0
312
+ - scipy==1.17.1
313
+ - seekpath==2.2.1
314
+ - sentinels==1.1.1
315
+ - sentry-sdk==2.54.0
316
+ - shellingham==1.5.4
317
+ - six==1.17.0
318
+ - smart-open==7.5.1
319
+ - smmap==5.0.3
320
+ - spglib==2.7.0
321
+ - sshtunnel==0.4.0
322
+ - starlette==0.52.1
323
+ - submitit==1.5.4
324
+ - symfc==1.6.1
325
+ - sympy==1.14.0
326
+ - tabulate==0.10.0
327
+ - tensorboard==2.20.0
328
+ - tensorboard-data-server==0.7.2
329
+ - threadpoolctl==3.6.0
330
+ - torch==2.8.0
331
+ - torch-ema==0.3
332
+ - torch-geometric==2.7.0
333
+ - torch-runstats==0.2.0
334
+ - torch-scatter==2.1.2+pt28cu128
335
+ - torch-sparse==0.6.18+pt28cu128
336
+ - torchaudio==2.8.0+cu128
337
+ - torchmetrics==1.9.0
338
+ - torchtnt==0.2.4
339
+ - torchvision==0.23.0+cu128
340
+ - tqdm==4.67.3
341
+ - triton==3.4.0
342
+ - typer==0.24.1
343
+ - typing-extensions==4.15.0
344
+ - typing-inspect==0.9.0
345
+ - typing-inspection==0.4.2
346
+ - uncertainties==3.2.3
347
+ - urllib3==2.6.3
348
+ - uvicorn==0.42.0
349
+ - uvloop==0.22.1
350
+ - virtualenv==21.2.0
351
+ - wandb==0.25.1
352
+ - watchfiles==1.1.1
353
+ - wcwidth==0.6.0
354
+ - websockets==16.0
355
+ - werkzeug==3.1.6
356
+ - wrapt==2.1.2
357
+ - xxhash==3.6.0
358
+ - yarl==1.23.0
359
+ - zipp==3.23.0
360
+ prefix: /home/zhilong/anaconda3/envs/cp-al-multimodel
361
+