Q-stack/environment.yml at master · m-stack-org/Q-stack · GitHub

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
name: qstack
channels:
  - defaults
dependencies:
  - _libgcc_mutex=0.1=main
  - _openmp_mutex=5.1=1_gnu
  - blas=1.0=mkl
  - bzip2=1.0.8=h5eee18b_6
  - ca-certificates=2025.9.9=h06a4308_0
  - expat=2.7.1=h6a678d5_0
  - gmp=6.3.0=h6a678d5_0
  - gmpy2=2.2.1=py313h5eee18b_0
  - iniconfig=2.1.0=py313h06a4308_0
  - intel-openmp=2025.0.0=h06a4308_1171
  - joblib=1.5.2=py313h06a4308_0
  - ld_impl_linux-64=2.44=h153f514_2
  - libffi=3.4.4=h6a678d5_1
  - libgcc-ng=11.2.0=h1234567_1
  - libgfortran-ng=11.2.0=h00389a5_1
  - libgfortran5=11.2.0=h1234567_1
  - libgomp=11.2.0=h1234567_1
  - libmpdec=4.0.0=h5eee18b_0
  - libstdcxx-ng=11.2.0=h1234567_1
  - libuuid=1.41.5=h5eee18b_0
  - libxcb=1.17.0=h9b100fa_0
  - libzlib=1.3.1=hb25bd0a_0
  - mkl=2025.0.0=hacee8c2_941
  - mkl-service=2.5.2=py313hacdc0fc_0
  - mkl_fft=1.3.11=py313hacdc0fc_1
  - mkl_random=1.2.8=py313h8928b4f_1
  - mpc=1.3.1=h5eee18b_0
  - mpfr=4.2.1=h5eee18b_0
  - mpmath=1.3.0=py313h06a4308_0
  - ncurses=6.5=h7934f7d_0
  - numpy=2.3.3=py313h720eef7_1
  - numpy-base=2.3.3=py313h95072fd_1
  - openssl=3.0.18=hd6dcaed_0
  - packaging=25.0=py313h06a4308_1
  - pip=25.2=pyhc872135_1
  - pluggy=1.5.0=py313h06a4308_0
  - pthread-stubs=0.3=h0ce48e5_1
  - pygments=2.19.1=py313h06a4308_0
  - pytest=8.4.2=py313h06a4308_0
  - python=3.13.9=h7e8bc2b_100_cp313
  - python_abi=3.13=1_cp313
  - readline=8.3=hc2a1206_0
  - scikit-learn=1.7.2=py313h23c847b_0
  - scipy=1.16.2=py313h33bc11c_0
  - setuptools=80.9.0=py313h06a4308_0
  - sqlite=3.50.2=hb25bd0a_1
  - sympy=1.14.0=py313h06a4308_0
  - tbb=2022.0.0=hdb19cb5_0
  - tbb-devel=2022.0.0=hdb19cb5_0
  - threadpoolctl=3.5.0=py313h7040dfc_0
  - tk=8.6.15=h54e0aa7_0
  - tqdm=4.67.1=py313h7040dfc_0
  - wheel=0.45.1=py313h06a4308_0
  - xorg-libx11=1.8.12=h9b100fa_1
  - xorg-libxau=1.0.12=h9b100fa_0
  - xorg-libxdmcp=1.1.5=h9b100fa_0
  - xorg-xorgproto=2024.1=h5eee18b_1
  - xz=5.6.4=h5eee18b_1
  - zlib=1.3.1=hb25bd0a_0
  - pip:
      - annotated-types==0.7.0
      - ase==3.26.0
      - compress-pickle==2.1.0
      - contourpy==1.3.3
      - cycler==0.12.1
      - fonttools==4.60.1
      - h5py==3.15.1
      - kiwisolver==1.4.9
      - lz4==4.4.4
      - matplotlib==3.10.7
      - metatensor-core==0.1.17
      - networkx==3.5
      - pandas==2.3.3
      - pillow==12.0.0
      - pydantic==2.12.3
      - pydantic-core==2.41.4
      - pydantic-numpy==8.0.1
      - pyparsing==3.2.5
      - pyscf==2.11.0
      - python-dateutil==2.9.0.post0
      - pytz==2025.2
      - pyyaml==6.0.3
      - rdkit==2025.9.1
      - ruamel-yaml==0.18.16
      - ruamel-yaml-clib==0.2.14
      - semver==3.0.4
      - six==1.17.0
      - typing-extensions==4.15.0
      - typing-inspection==0.4.2
      - tzdata==2025.2
      - git+https://github.com/lcmd-epfl/cell2mol.git@40b3237