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YAY-CYAY-C
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Merge branch 'master' into spahm-b-global
2 parents f54a7bd + d2bced0 commit 8e27283

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lines changed

‎.github/workflows/python-package-conda-cache.yml

+3-5
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@@ -36,25 +36,23 @@ jobs:
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steps:
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- uses: actions/checkout@v2
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- name: Setup Mambaforge
39+
- name: Setup Miniforge
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uses: conda-incubator/setup-miniconda@v2
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with:
42-
miniforge-variant: Mambaforge
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miniforge-version: latest
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activate-environment: my-env
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use-mamba: true
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4745
- name: Set cache date
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run: echo "DATE=$(date +'%Y%m%d')" >> $GITHUB_ENV
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- uses: actions/cache@v2
48+
- uses: actions/cache@v4
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with:
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path: ${{ matrix.prefix }}
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key: ${{ matrix.label }}-conda-${{ hashFiles('environment.yml') }}-${{ env.DATE }}-${{ env.CACHE_NUMBER }}
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id: cache
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5654
- name: Update environment
57-
run: mamba env update -n my-env -f environment.yml
55+
run: conda env update -n my-env -f environment.yml
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if: steps.cache.outputs.cache-hit != 'true'
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- name: Run tests

‎environment-minimal.yml

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name: qstack-min
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channels:
3+
- conda-forge
4+
- defaults
5+
dependencies:
6+
- python=3.11.11
7+
- pip=24.3.1
8+
- h5py=3.11.0
9+
- iniconfig=1.1.1
10+
- libcblas=3.9.0
11+
- liblapack=3.9.0
12+
- matplotlib=3.10.0
13+
- pooch=1.8.2
14+
- py=1.11.0
15+
- scikit-learn=1.5.0
16+
- toml=0.10.2
17+
- pip:
18+
- git+https://github.com/lcmd-epfl/cell2mol.git
19+
- qstack/qstack-qml
20+
- metatensor-core==0.1.8
21+
- pyscf==2.2.0
22+
- pytest==6.2.5
23+
- scipy==1.10.0
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‎environment-pipminimal.yml

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name: qstack11minimal
2+
channels:
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- conda-forge
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- defaults
5+
dependencies:
6+
- _libgcc_mutex=0.1=conda_forge
7+
- _openmp_mutex=4.5=2_gnu
8+
- alsa-lib=1.2.13=hb9d3cd8_0
9+
- blas=1.0=openblas
10+
- brotli=1.0.9=h5eee18b_8
11+
- brotli-bin=1.0.9=h5eee18b_8
12+
- brotli-python=1.0.9=py311h6a678d5_8
13+
- bzip2=1.0.8=h4bc722e_7
14+
- c-ares=1.34.4=hb9d3cd8_0
15+
- ca-certificates=2024.12.14=hbcca054_0
16+
- cached-property=1.5.2=py_0
17+
- cairo=1.18.2=h3394656_1
18+
- charset-normalizer=3.3.2=pyhd3eb1b0_0
19+
- colorama=0.4.6=py311h06a4308_0
20+
- contourpy=1.3.1=py311hdb19cb5_0
21+
- cycler=0.12.1=pyhd8ed1ab_1
22+
- cyrus-sasl=2.1.27=h54b06d7_7
23+
- dbus=1.13.18=hb2f20db_0
24+
- double-conversion=3.3.0=h59595ed_0
25+
- expat=2.6.4=h6a678d5_0
26+
- font-ttf-dejavu-sans-mono=2.37=hd3eb1b0_0
27+
- font-ttf-inconsolata=2.001=hcb22688_0
28+
- font-ttf-source-code-pro=2.030=hd3eb1b0_0
29+
- font-ttf-ubuntu=0.83=h8b1ccd4_0
30+
- fontconfig=2.15.0=h7e30c49_1
31+
- fonts-anaconda=1=h8fa9717_0
32+
- fonts-conda-ecosystem=1=hd3eb1b0_0
33+
- fonttools=4.55.3=py311h2dc5d0c_0
34+
- freetype=2.12.1=h267a509_2
35+
- glib=2.82.2=h44428e9_0
36+
- glib-tools=2.82.2=h4833e2c_0
37+
- graphite2=1.3.14=h295c915_1
38+
- h5py=3.11.0=nompi_py311hb639ac4_103
39+
- harfbuzz=9.0.0=hda332d3_1
40+
- hdf5=1.14.3=nompi_h2d575fe_108
41+
- icu=75.1=he02047a_0
42+
- idna=3.7=py311h06a4308_0
43+
- iniconfig=1.1.1=pyhd3eb1b0_0
44+
- joblib=1.4.2=py311h06a4308_0
45+
- kiwisolver=1.4.7=py311hd18a35c_0
46+
- krb5=1.21.3=h143b758_0
47+
- lcms2=2.16=hb7c19ff_0
48+
- ld_impl_linux-64=2.43=h712a8e2_2
49+
- lerc=4.0.0=h6a678d5_0
50+
- libaec=1.1.3=h6a678d5_0
51+
- libbrotlicommon=1.0.9=h5eee18b_8
52+
- libbrotlidec=1.0.9=h5eee18b_8
53+
- libbrotlienc=1.0.9=h5eee18b_8
54+
- libclang-cpp19.1=19.1.6=default_hb5137d0_0
55+
- libclang13=19.1.6=default_h9c6a7e4_0
56+
- libcups=2.3.3=h4637d8d_4
57+
- libcurl=8.11.1=h332b0f4_0
58+
- libdeflate=1.23=h4ddbbb0_0
59+
- libdrm=2.4.124=hb9d3cd8_0
60+
- libedit=3.1.20230828=h5eee18b_0
61+
- libegl=1.7.0=ha4b6fd6_2
62+
- libev=4.33=h7f8727e_1
63+
- libexpat=2.6.4=h5888daf_0
64+
- libffi=3.4.2=h7f98852_5
65+
- libgcc=14.2.0=h77fa898_1
66+
- libgcc-ng=14.2.0=h69a702a_1
67+
- libgfortran=14.2.0=h69a702a_1
68+
- libgfortran-ng=14.2.0=h69a702a_1
69+
- libgfortran5=14.2.0=hd5240d6_1
70+
- libgl=1.7.0=ha4b6fd6_2
71+
- libglib=2.82.2=h2ff4ddf_0
72+
- libglvnd=1.7.0=ha4b6fd6_2
73+
- libglx=1.7.0=ha4b6fd6_2
74+
- libgomp=14.2.0=h77fa898_1
75+
- libiconv=1.17=hd590300_2
76+
- libjpeg-turbo=3.0.3=h5eee18b_0
77+
- libllvm19=19.1.6=ha7bfdaf_0
78+
- liblzma=5.6.3=hb9d3cd8_1
79+
- libnghttp2=1.64.0=h161d5f1_0
80+
- libnsl=2.0.1=hd590300_0
81+
- libntlm=1.6=h7f8727e_0
82+
- libopenblas=0.3.21=h043d6bf_0
83+
- libopengl=1.7.0=ha4b6fd6_2
84+
- libpciaccess=0.18=hd590300_0
85+
- libpng=1.6.44=hadc24fc_0
86+
- libpq=17.2=h3b95a9b_1
87+
- libsqlite=3.47.2=hee588c1_0
88+
- libssh2=1.11.1=hf672d98_0
89+
- libstdcxx=14.2.0=hc0a3c3a_1
90+
- libstdcxx-ng=14.2.0=h4852527_1
91+
- libtiff=4.7.0=hd9ff511_3
92+
- libuuid=2.38.1=h0b41bf4_0
93+
- libwebp-base=1.4.0=hd590300_0
94+
- libxcb=1.17.0=h8a09558_0
95+
- libxcrypt=4.4.36=hd590300_1
96+
- libxkbcommon=1.7.0=h2c5496b_1
97+
- libxml2=2.13.5=h8d12d68_1
98+
- libxslt=1.1.41=h097e994_0
99+
- libzlib=1.3.1=hb9d3cd8_2
100+
- matplotlib=3.10.0=py311h38be061_0
101+
- matplotlib-base=3.10.0=py311h2b939e6_0
102+
- munkres=1.1.4=py_0
103+
- mysql-common=9.0.1=h266115a_3
104+
- mysql-libs=9.0.1=he0572af_3
105+
- ncurses=6.5=he02047a_1
106+
- numpy=1.23.5=py311h5585df3_0
107+
- numpy-base=1.23.5=py311hc9e7d78_0
108+
- openjpeg=2.5.2=he7f1fd0_0
109+
- openldap=2.6.9=he970967_0
110+
- openssl=3.4.0=hb9d3cd8_0
111+
- pcre2=10.44=hba22ea6_2
112+
- pillow=11.0.0=py311h49e9ac3_0
113+
- pip=24.3.1=pyh8b19718_2
114+
- pixman=0.44.2=h29eaf8c_0
115+
- platformdirs=3.10.0=py311h06a4308_0
116+
- pluggy=1.0.0=py311h06a4308_1
117+
- pooch=1.8.2=py311h06a4308_0
118+
- pthread-stubs=0.3=h0ce48e5_1
119+
- py=1.11.0=pyhd3eb1b0_0
120+
- pyparsing=3.0.6=pyhd8ed1ab_0
121+
- pyside6=6.8.1=py311h9053184_0
122+
- pysocks=1.7.1=py311h06a4308_0
123+
- python=3.11.11=h9e4cc4f_1_cpython
124+
- python-dateutil=2.9.0.post0=py311h06a4308_1
125+
- python_abi=3.11=5_cp311
126+
- qhull=2020.2=hdb19cb5_2
127+
- qt6-main=6.8.1=h9d28a51_0
128+
- readline=8.2=h8228510_1
129+
- requests=2.32.3=py311h06a4308_1
130+
- scikit-learn=1.5.0=py311he08f58d_1
131+
- setuptools=75.6.0=pyhff2d567_1
132+
- six=1.17.0=pyhd8ed1ab_0
133+
- threadpoolctl=3.5.0=py311h92b7b1e_0
134+
- tk=8.6.13=noxft_h4845f30_101
135+
- toml=0.10.2=pyhd3eb1b0_0
136+
- tornado=6.4.2=py311h5eee18b_0
137+
- tqdm=4.66.0=pyhd8ed1ab_0
138+
- tzdata=2024b=hc8b5060_0
139+
- unicodedata2=15.1.0=py311h5eee18b_0
140+
- urllib3=2.2.3=py311h06a4308_0
141+
- wayland=1.23.1=h3e06ad9_0
142+
- wheel=0.45.1=pyhd8ed1ab_1
143+
- xcb-util=0.4.1=hb711507_2
144+
- xcb-util-cursor=0.1.5=hb9d3cd8_0
145+
- xcb-util-image=0.4.0=hb711507_2
146+
- xcb-util-keysyms=0.4.1=hb711507_0
147+
- xcb-util-renderutil=0.3.10=hb711507_0
148+
- xcb-util-wm=0.4.2=hb711507_0
149+
- xkeyboard-config=2.43=hb9d3cd8_0
150+
- xorg-libice=1.1.2=hb9d3cd8_0
151+
- xorg-libsm=1.2.5=he73a12e_0
152+
- xorg-libx11=1.8.10=h4f16b4b_1
153+
- xorg-libxau=1.0.12=hb9d3cd8_0
154+
- xorg-libxcomposite=0.4.6=hb9d3cd8_2
155+
- xorg-libxcursor=1.2.3=hb9d3cd8_0
156+
- xorg-libxdamage=1.1.6=hb9d3cd8_0
157+
- xorg-libxdmcp=1.1.5=hb9d3cd8_0
158+
- xorg-libxext=1.3.6=hb9d3cd8_0
159+
- xorg-libxfixes=6.0.1=hb9d3cd8_0
160+
- xorg-libxi=1.8.2=hb9d3cd8_0
161+
- xorg-libxrandr=1.5.4=hb9d3cd8_0
162+
- xorg-libxrender=0.9.12=hb9d3cd8_0
163+
- xorg-libxtst=1.2.5=hb9d3cd8_3
164+
- xorg-libxxf86vm=1.1.6=hb9d3cd8_0
165+
- zstd=1.5.6=ha6fb4c9_0
166+
- pip:
167+
- ase==3.22.0
168+
- attrs==21.4.0
169+
- git+https://github.com/lcmd-epfl/cell2mol.git
170+
- certifi==2021.10.8
171+
- metatensor-core==0.1.8
172+
- pyscf==2.2.0
173+
- pytest==6.2.5
174+
- qstack/qstack-qml
175+
- scipy==1.10.0
176+
- packaging==21.3

‎environment.yml

+20-48
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@@ -1,53 +1,25 @@
1-
name: qstack
1+
name: qstack-min
22
channels:
33
- conda-forge
44
- defaults
5+
- pyscf
56
dependencies:
6-
- _libgcc_mutex=0.1=main
7-
- _openmp_mutex=4.5=1_gnu
8-
- blas=1.0=mkl
9-
- ca-certificates=2021.10.26=h06a4308_2
10-
- certifi=2021.10.8=py39h06a4308_0
11-
- intel-openmp=2021.4.0=h06a4308_3561
12-
- ld_impl_linux-64=2.35.1=h7274673_9
13-
- libffi=3.3=he6710b0_2
14-
- libgcc-ng=9.3.0=h5101ec6_17
15-
- libgomp=9.3.0=h5101ec6_17
16-
- libstdcxx-ng=9.3.0=hd4cf53a_17
17-
- mkl=2021.4.0=h06a4308_640
18-
- mkl-service=2.4.0=py39h7f8727e_0
19-
- mkl_fft=1.3.1=py39hd3c417c_0
20-
- mkl_random=1.2.2=py39h51133e4_0
21-
- ncurses=6.3=h7f8727e_2
22-
- numpy=1.21.2=py39h20f2e39_0
23-
- numpy-base=1.21.2=py39h79a1101_0
24-
- openssl=1.1.1l=h7f8727e_0
25-
- pip=22.3
26-
- python=3.9.7=h12debd9_1
27-
- readline=8.1=h27cfd23_0
28-
- setuptools=58.0.4=py39h06a4308_0
29-
- six=1.16.0=pyhd3eb1b0_0
30-
- sqlite=3.37.0=hc218d9a_0
31-
- tk=8.6.11=h1ccaba5_0
32-
- tzdata=2021e=hda174b7_0
33-
- wheel=0.37.0=pyhd3eb1b0_1
34-
- xz=5.2.5=h7b6447c_0
35-
- zlib=1.2.11=h7f8727e_4
36-
- scikit-learn
7+
- python=3.11.11
8+
- pip=24.3.1
9+
- h5py=3.11.0
10+
- iniconfig=1.1.1
11+
- libcblas=3.9.0
12+
- liblapack=3.9.0
13+
- matplotlib=3.10.0
14+
- pooch=1.8.2
15+
- py=1.11.0
16+
- scikit-learn=1.5.0
17+
- toml=0.10.2
18+
- pyscf=2.2.0
3719
- pip:
38-
- attrs==21.4.0
39-
- h5py==3.6.0
40-
- iniconfig==1.1.1
41-
- packaging==21.3
42-
- pluggy==1.0.0
43-
- py==1.11.0
44-
- pyparsing==3.0.6
45-
- pyscf==2.0.1
46-
- pytest==6.2.5
47-
- scipy==1.7.3
48-
- toml==0.10.2
49-
- ase==3.22
50-
- tqdm==4.66
51-
- metatensor-core==0.1.8
52-
- git+https://github.com/lcmd-epfl/cell2mol.git@22473bbf12a013467137a55a63c88fbbdc95baa2
53-
- qstack/qstack-qml
20+
- git+https://github.com/lcmd-epfl/cell2mol.git
21+
- qstack/qstack-qml
22+
- metatensor-core==0.1.8
23+
- pytest==6.2.5
24+
- scipy==1.10.0
25+

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