Closed vincenzo-palmacci closed 3 months ago
Hi @vincenzo-palmacci. I seem unable to reproduce this problem - on a freshly-created py310 environment the current installation procedure pulls numpy==1.26
instead of 2.0. We also do not use np.Inf
(or np.inf
for that matter) anywhere that I can see on the codebase.
Can you provide more details on how you were setting your environment?
(base) jjimenezluna@xxx:~$ mamba create -n mtest2 python=3.10 pip requests
Looking for: ['python=3.10', 'pip', 'requests']
pytorch/linux-64 Using cache
pytorch/noarch Using cache
conda-forge/linux-64 Using cache
conda-forge/noarch Using cache
pkgs/main/linux-64 No change
pkgs/r/linux-64 No change
pkgs/r/noarch No change
pkgs/main/noarch No change
Transaction
Prefix: /home/jjimenezluna/miniconda3/envs/mtest2
Updating specs:
- python=3.10
- pip
- requests
Package Version Build Channel Size
────────────────────────────────────────────────────────────────────────
Install:
────────────────────────────────────────────────────────────────────────
+ ld_impl_linux-64 2.38 h1181459_1 pkgs/main 669kB
+ ca-certificates 2024.7.2 h06a4308_0 pkgs/main 130kB
+ _libgcc_mutex 0.1 main pkgs/main 3kB
+ libstdcxx-ng 11.2.0 h1234567_1 pkgs/main 5MB
+ libgomp 11.2.0 h1234567_1 pkgs/main 485kB
+ _openmp_mutex 5.1 1_gnu pkgs/main 21kB
+ libgcc-ng 11.2.0 h1234567_1 pkgs/main 6MB
+ xz 5.4.6 h5eee18b_1 pkgs/main 659kB
+ openssl 3.0.14 h5eee18b_0 pkgs/main 5MB
+ libffi 3.4.4 h6a678d5_1 pkgs/main 145kB
+ bzip2 1.0.8 h5eee18b_6 pkgs/main 268kB
+ zlib 1.2.13 h5eee18b_1 pkgs/main 113kB
+ ncurses 6.4 h6a678d5_0 pkgs/main 936kB
+ libuuid 1.41.5 h5eee18b_0 pkgs/main 28kB
+ tk 8.6.14 h39e8969_0 pkgs/main 4MB
+ readline 8.2 h5eee18b_0 pkgs/main 365kB
+ sqlite 3.45.3 h5eee18b_0 pkgs/main 1MB
+ tzdata 2024a h04d1e81_0 pkgs/main 119kB
+ python 3.10.14 h955ad1f_1 pkgs/main 28MB
+ wheel 0.43.0 py310h06a4308_0 pkgs/main 113kB
+ setuptools 72.1.0 py310h06a4308_0 pkgs/main 3MB
+ pip 24.0 py310h06a4308_0 pkgs/main 3MB
+ pysocks 1.7.1 py310h06a4308_0 pkgs/main 29kB
+ brotli-python 1.0.9 py310h6a678d5_8 pkgs/main 365kB
+ idna 3.7 py310h06a4308_0 pkgs/main 133kB
+ certifi 2024.7.4 py310h06a4308_0 pkgs/main 162kB
+ urllib3 2.2.2 py310h06a4308_0 pkgs/main 183kB
+ charset-normalizer 3.3.2 pyhd3eb1b0_0 pkgs/main 46kB
+ requests 2.32.3 py310h06a4308_0 pkgs/main 102kB
Summary:
Install: 29 packages
Total download: 59MB
────────────────────────────────────────────────────────────────────────
Confirm changes: [Y/n] Y
ld_impl_linux-64 669.2kB @ 4.1MB/s 0.2s
_libgcc_mutex 3.5kB @ 20.6kB/s 0.2s
libgomp 485.1kB @ 2.5MB/s 0.2s
bzip2 268.4kB @ 1.3MB/s 0.0s
libstdcxx-ng 4.9MB @ 20.5MB/s 0.2s
ca-certificates 129.5kB @ 519.7kB/s 0.2s
wheel 112.6kB @ 435.2kB/s 0.1s
sqlite 1.3MB @ 4.8MB/s 0.1s
pysocks 28.9kB @ 104.0kB/s 0.0s
requests 102.0kB @ 338.5kB/s 0.0s
certifi 162.2kB @ 527.2kB/s 0.1s
zlib 113.5kB @ 361.3kB/s 0.0s
xz 658.9kB @ 2.0MB/s 0.1s
idna 132.6kB @ 366.0kB/s 0.0s
readline 365.2kB @ 998.0kB/s 0.1s
_openmp_mutex 21.3kB @ 56.6kB/s 0.0s
setuptools 2.5MB @ 6.3MB/s 0.1s
libffi 144.7kB @ 355.2kB/s 0.0s
tzdata 119.1kB @ 292.3kB/s 0.0s
brotli-python 364.9kB @ 846.2kB/s 0.1s
ncurses 935.9kB @ 1.7MB/s 0.1s
tk 3.6MB @ 6.2MB/s 0.2s
libgcc-ng 5.6MB @ 9.7MB/s 0.2s
charset-normalizer 45.5kB @ 77.8kB/s 0.0s
urllib3 183.4kB @ 285.0kB/s 0.1s
pip 2.8MB @ 3.9MB/s 0.1s
openssl 5.4MB @ 7.5MB/s 0.1s
libuuid 28.1kB @ 31.2kB/s 0.7s
python 28.1MB @ 24.4MB/s 0.7s
Downloading and Extracting Packages:
Preparing transaction: done
Verifying transaction: done
Executing transaction: done
To activate this environment, use
$ mamba activate mtest2
To deactivate an active environment, use
$ mamba deactivate
(base) jjimenezluna@LAPTOP-DVESE69K:~$ conda activate mtest2
(mtest2) jjimenezluna@LAPTOP-DVESE69K:~$ mamba install molskill=*=py310* -c msr-ai4science -c conda-forge
Looking for: ['molskill=[build=py310*]']
msr-ai4science/linux-64 (check zst) Checked 0.3s
msr-ai4science/noarch (check zst) Checked 0.2s
conda-forge/linux-64 Using cache
conda-forge/noarch Using cache
pkgs/main/linux-64 Using cache
pkgs/main/noarch Using cache
pkgs/r/linux-64 Using cache
pkgs/r/noarch Using cache
pytorch/linux-64 Using cache
pytorch/noarch Using cache
msr-ai4science/noarch 116.0 B @ 454.0 B/s 0.3s
msr-ai4science/linux-64 1.5kB @ 4.0kB/s 0.4s
Pinned packages:
- python 3.10.*
Transaction
Prefix: /home/jjimenezluna/miniconda3/envs/mtest2
Updating specs:
- molskill=*[build=py310*]
- ca-certificates
- certifi
- openssl
Package Version Build Channel Size
──────────────────────────────────────────────────────────────────────────────────────────────────
Install:
──────────────────────────────────────────────────────────────────────────────────────────────────
+ python_abi 3.10 2_cp310 conda-forge 4kB
+ chardet 5.2.0 py310hff52083_1 conda-forge 247kB
+ xorg-libxdmcp 1.1.3 h7f98852_0 conda-forge 19kB
+ pthread-stubs 0.4 h36c2ea0_1001 conda-forge 6kB
+ libexpat 2.6.2 h59595ed_0 conda-forge 74kB
+ libiconv 1.17 hd590300_2 conda-forge 706kB
+ libdeflate 1.17 h0b41bf4_0 conda-forge 65kB
+ markupsafe 2.1.5 py310h2372a71_0 conda-forge 24kB
+ xorg-libxau 1.0.11 hd590300_0 conda-forge 14kB
+ libwebp-base 1.4.0 hd590300_0 conda-forge 439kB
+ jpeg 9e h0b41bf4_3 conda-forge 240kB
+ unicodedata2 15.1.0 py310h2372a71_0 conda-forge 374kB
+ libbrotlicommon 1.1.0 hd590300_1 conda-forge 69kB
+ yaml 0.2.5 h7f98852_2 conda-forge 89kB
+ libgfortran5 14.1.0 hc5f4f2c_0 conda-forge 1MB
+ c-ares 1.32.3 h4bc722e_0 conda-forge 180kB
+ libuv 1.48.0 hd590300_0 conda-forge 900kB
+ sleef 3.6.1 h3400bea_1 conda-forge 998kB
+ expat 2.6.2 h59595ed_0 conda-forge 138kB
+ libxcb 1.16 hd590300_0 conda-forge 395kB
+ libbrotlienc 1.1.0 hd590300_1 conda-forge 283kB
+ libbrotlidec 1.1.0 hd590300_1 conda-forge 33kB
+ pyyaml 6.0.2 py310h5b4e0ec_0 conda-forge 181kB
+ libgfortran-ng 14.1.0 h69a702a_0 conda-forge 50kB
+ lerc 3.0 h9c3ff4c_0 conda-forge 222kB
+ lz4-c 1.9.4 hcb278e6_0 conda-forge 143kB
+ greenlet 3.0.3 py310hc6cd4ac_0 conda-forge 211kB
+ pixman 0.43.2 h59595ed_0 conda-forge 387kB
+ icu 73.2 h59595ed_0 conda-forge 12MB
+ qhull 2020.2 h434a139_5 conda-forge 553kB
+ kiwisolver 1.4.5 py310hd41b1e2_1 conda-forge 73kB
+ re2 2022.04.01 h27087fc_0 conda-forge 217kB
+ cudatoolkit 11.8.0 h4ba93d1_13 conda-forge 716MB
+ libabseil 20240116.2 cxx17_he02047a_1 conda-forge 1MB
+ tensorboard-data-server 0.7.0 py310h75e40e8_1 conda-forge 5MB
+ brotli-bin 1.1.0 hd590300_1 conda-forge 19kB
+ libopenblas 0.3.27 pthreads_hac2b453_1 conda-forge 6MB
+ brotli 1.1.0 hd590300_1 conda-forge 19kB
+ libblas 3.9.0 23_linux64_openblas conda-forge 15kB
+ liblapack 3.9.0 23_linux64_openblas conda-forge 15kB
+ libcblas 3.9.0 23_linux64_openblas conda-forge 15kB
+ numpy 1.26.4 py310hb13e2d6_0 conda-forge 7MB
+ contourpy 1.2.1 py310hd41b1e2_0 conda-forge 242kB
+ libboost-python 1.82.0 py310hcb52e73_6 conda-forge 119kB
+ scipy 1.14.0 py310h93e2701_1 conda-forge 17MB
+ future 1.0.0 pyhd8ed1ab_0 conda-forge 364kB
+ packaging 24.1 pyhd8ed1ab_0 conda-forge 50kB
+ fsspec 2024.6.1 pyhff2d567_0 conda-forge 133kB
+ pydeprecate 0.3.2 pyhd8ed1ab_0 conda-forge 13kB
+ networkx 3.3 pyhd8ed1ab_1 conda-forge 1MB
+ typing_extensions 4.12.2 pyha770c72_0 conda-forge 40kB
+ nomkl 1.0 h5ca1d4c_0 conda-forge 4kB
+ colorama 0.4.6 pyhd8ed1ab_0 conda-forge 25kB
+ absl-py 2.1.0 pyhd8ed1ab_0 conda-forge 107kB
+ six 1.16.0 pyh6c4a22f_0 conda-forge 14kB
+ mpmath 1.3.0 pyhd8ed1ab_0 conda-forge 438kB
+ zipp 3.19.2 pyhd8ed1ab_0 conda-forge 21kB
+ threadpoolctl 3.5.0 pyhc1e730c_0 conda-forge 24kB
+ filelock 3.15.4 pyhd8ed1ab_0 conda-forge 18kB
+ python-tzdata 2024.1 pyhd8ed1ab_0 conda-forge 144kB
+ pytz 2024.1 pyhd8ed1ab_0 conda-forge 189kB
+ cycler 0.12.1 pyhd8ed1ab_0 conda-forge 13kB
+ pyparsing 3.1.2 pyhd8ed1ab_0 conda-forge 89kB
+ munkres 1.1.4 pyh9f0ad1d_0 conda-forge 12kB
+ joblib 1.4.2 pyhd8ed1ab_0 conda-forge 220kB
+ jinja2 3.1.4 pyhd8ed1ab_0 conda-forge 112kB
+ werkzeug 3.0.3 pyhd8ed1ab_0 conda-forge 243kB
+ lightning-utilities 0.11.6 pyhd8ed1ab_0 conda-forge 28kB
+ typing-extensions 4.12.2 hd8ed1ab_0 conda-forge 10kB
+ tqdm 4.66.5 pyhd8ed1ab_0 conda-forge 90kB
+ python-dateutil 2.9.0 pyhd8ed1ab_0 conda-forge 223kB
+ sympy 1.13.0 pyh04b8f61_3 conda-forge 5MB
+ importlib-metadata 8.2.0 pyha770c72_0 conda-forge 28kB
+ markdown 3.6 pyhd8ed1ab_0 conda-forge 78kB
+ pcre2 10.42 hebb0a14_1 pkgs/main 1MB
+ libpng 1.6.39 h5eee18b_0 pkgs/main 311kB
+ zstd 1.5.5 hc292b87_2 pkgs/main 658kB
+ libxml2 2.13.1 hfdd30dd_2 pkgs/main 757kB
+ libprotobuf 4.25.3 he621ea3_0 pkgs/main 3MB
+ libglib 2.78.4 hdc74915_0 pkgs/main 2MB
+ freetype 2.12.1 h4a9f257_0 pkgs/main 641kB
+ libtiff 4.5.1 h6a678d5_0 pkgs/main 546kB
+ libboost 1.82.0 h109eef0_2 pkgs/main 20MB
+ libgrpc 1.62.2 h2d74bed_0 pkgs/main 8MB
+ glib-tools 2.78.4 h6a678d5_0 pkgs/main 118kB
+ fontconfig 2.14.1 h55d465d_3 pkgs/main 288kB
+ openjpeg 2.5.2 he7f1fd0_0 pkgs/main 380kB
+ grpcio 1.62.2 py310h6a678d5_0 pkgs/main 1MB
+ glib 2.78.4 h6a678d5_0 pkgs/main 520kB
+ cairo 1.16.0 hb05425b_5 pkgs/main 1MB
+ fonttools 4.53.1 py310h5b4e0ec_0 conda-forge 2MB
+ scikit-learn 1.5.1 py310h146d792_0 conda-forge 9MB
+ sqlalchemy 2.0.32 py310h5b4e0ec_0 conda-forge 3MB
+ pandas 2.2.2 py310hf9f9076_1 conda-forge 13MB
+ protobuf 4.25.3 py310ha8c1f0e_0 conda-forge 332kB
+ libtorch 2.3.1 cpu_generic_h970db74_0 conda-forge 50MB
+ lcms2 2.15 hfd0df8a_0 conda-forge 241kB
+ pycairo 1.25.0 py310hda9f760_1 conda-forge 115kB
+ pytorch 2.3.1 cpu_generic_py310ha4c588e_0 conda-forge 30MB
+ freetype-py 2.3.0 pyhd8ed1ab_0 conda-forge 59kB
+ tensorboard 2.17.0 pyhd8ed1ab_0 conda-forge 5MB
+ torchmetrics 1.4.0.post0 pyhd8ed1ab_0 conda-forge 350kB
+ rlpycairo 0.2.0 pyhd8ed1ab_0 conda-forge 15kB
+ pytorch-lightning 1.6.3 pyhd8ed1ab_0 conda-forge 330kB
+ pillow 10.4.0 py310h5eee18b_0 pkgs/main 823kB
+ reportlab 4.2.2 py310hc51659f_0 conda-forge 2MB
+ matplotlib-base 3.9.1 py310hf02ac8c_2 conda-forge 7MB
+ rdkit 2023.03.3 py310hb79e901_1 conda-forge 36MB
+ molskill 1.2 py310h8e7c8fa_3 msr-ai4science 55kB
Change:
──────────────────────────────────────────────────────────────────────────────────────────────────
- _libgcc_mutex 0.1 main pkgs/main Cached
+ _libgcc_mutex 0.1 conda_forge conda-forge 3kB
Upgrade:
──────────────────────────────────────────────────────────────────────────────────────────────────
- ca-certificates 2024.7.2 h06a4308_0 pkgs/main Cached
+ ca-certificates 2024.7.4 hbcca054_0 conda-forge 155kB
- libgomp 11.2.0 h1234567_1 pkgs/main Cached
+ libgomp 14.1.0 h77fa898_0 conda-forge 457kB
- libgcc-ng 11.2.0 h1234567_1 pkgs/main Cached
+ libgcc-ng 14.1.0 h77fa898_0 conda-forge 842kB
- libstdcxx-ng 11.2.0 h1234567_1 pkgs/main Cached
+ libstdcxx-ng 14.1.0 hc0a3c3a_0 conda-forge 4MB
- openssl 3.0.14 h5eee18b_0 pkgs/main Cached
+ openssl 3.3.1 h4bc722e_2 conda-forge 3MB
Downgrade:
──────────────────────────────────────────────────────────────────────────────────────────────────
- setuptools 72.1.0 py310h06a4308_0 pkgs/main Cached
+ setuptools 59.5.0 py310hff52083_0 conda-forge 1MB
- _openmp_mutex 5.1 1_gnu pkgs/main Cached
+ _openmp_mutex 4.5 2_gnu conda-forge 24kB
Summary:
Install: 109 packages
Change: 1 packages
Upgrade: 5 packages
Downgrade: 2 packages
Total download: 992MB
──────────────────────────────────────────────────────────────────────────────────────────────────
Confirm changes: [Y/n] Y
python_abi 4.1kB @ 28.9kB/s 0.1s
_libgcc_mutex 2.6kB @ 15.9kB/s 0.2s
ca-certificates 154.9kB @ 819.9kB/s 0.2s
chardet 246.6kB @ 1.2MB/s 0.2s
libexpat 73.7kB @ 370.9kB/s 0.1s
markupsafe 24.5kB @ 115.2kB/s 0.1s
libgomp 456.9kB @ 1.9MB/s 0.2s
yaml 89.1kB @ 350.6kB/s 0.1s
jpeg 240.4kB @ 930.4kB/s 0.1s
libgfortran5 1.5MB @ 4.6MB/s 0.1s
libgfortran-ng 49.9kB @ 150.7kB/s 0.1s
openssl 2.9MB @ 8.6MB/s 0.1s
libbrotlienc 282.5kB @ 820.8kB/s 0.1s
greenlet 211.0kB @ 586.6kB/s 0.1s
brotli-bin 19.0kB @ 49.5kB/s 0.0s
qhull 552.9kB @ 1.3MB/s 0.1s
libblas 14.9kB @ 32.1kB/s 0.1s
typing_extensions 39.9kB @ 75.5kB/s 0.1s
numpy 7.0MB @ 12.0MB/s 0.2s
absl-py 107.3kB @ 182.1kB/s 0.1s
python-tzdata 144.0kB @ 226.2kB/s 0.0s
zipp 20.9kB @ 32.5kB/s 0.1s
jinja2 111.6kB @ 160.0kB/s 0.1s
scipy 16.7MB @ 22.6MB/s 0.4s
typing-extensions 10.1kB @ 13.5kB/s 0.1s
fsspec 133.1kB @ 166.4kB/s 0.4s
sympy 4.5MB @ 5.2MB/s 0.1s
pcre2 1.4MB @ 1.5MB/s 0.2s
openjpeg 379.8kB @ 406.5kB/s 0.0s
cairo 1.2MB @ 1.2MB/s 0.1s
pyparsing 89.5kB @ 87.4kB/s 0.4s
libxml2 757.1kB @ 731.1kB/s 0.2s
sqlalchemy 2.8MB @ 2.2MB/s 0.3s
libboost 20.5MB @ 15.4MB/s 0.5s
pytorch-lightning 329.9kB @ 225.4kB/s 0.2s
_openmp_mutex 23.6kB @ 15.2kB/s 0.1s
matplotlib-base 7.0MB @ 4.4MB/s 0.3s
pthread-stubs 5.6kB @ 3.5kB/s 0.1s
xorg-libxau 14.5kB @ 8.8kB/s 0.0s
libbrotlicommon 69.4kB @ 41.3kB/s 0.1s
sleef 998.1kB @ 568.4kB/s 0.1s
lerc 221.6kB @ 122.0kB/s 0.1s
libxcb 394.9kB @ 191.9kB/s 0.4s
pytorch 30.1MB @ 14.5MB/s 1.0s
brotli 19.4kB @ 9.0kB/s 0.1s
icu 12.1MB @ 5.6MB/s 0.4s
libabseil 1.3MB @ 568.7kB/s 0.2s
packaging 50.3kB @ 22.3kB/s 0.1s
contourpy 241.9kB @ 106.3kB/s 0.1s
nomkl 3.8kB @ 1.7kB/s 0.1s
mpmath 438.3kB @ 190.0kB/s 0.1s
joblib 219.7kB @ 92.8kB/s 0.1s
tqdm 89.5kB @ 37.5kB/s 0.1s
markdown 78.3kB @ 32.3kB/s 0.1s
libprotobuf 3.0MB @ 1.2MB/s 0.2s
glib 519.8kB @ 196.8kB/s 0.1s
pytz 188.5kB @ 71.2kB/s 0.4s
libgrpc 8.4MB @ 3.1MB/s 0.3s
pycairo 115.2kB @ 39.5kB/s 0.3s
rlpycairo 14.9kB @ 5.1kB/s 0.2s
xorg-libxdmcp 19.1kB @ 6.4kB/s 0.1s
libwebp-base 439.0kB @ 141.1kB/s 0.1s
pandas 13.0MB @ 4.2MB/s 0.5s
libbrotlidec 32.8kB @ 10.3kB/s 0.1s
pixman 386.8kB @ 118.6kB/s 0.1s
molskill 54.5kB @ 16.6kB/s 0.4s
libcblas 14.8kB @ 4.4kB/s 0.1s
tensorboard-data-server 4.8MB @ 1.4MB/s 0.2s
pydeprecate 13.5kB @ 3.9kB/s 0.1s
libuv 900.0kB @ 260.1kB/s 0.3s
six 14.3kB @ 4.1kB/s 0.1s
lightning-utilities 27.5kB @ 7.7kB/s 0.1s
cycler 13.5kB @ 3.8kB/s 0.1s
libtorch 50.0MB @ 13.8MB/s 2.6s
libpng 311.2kB @ 86.1kB/s 0.1s
glib-tools 118.0kB @ 32.5kB/s 0.1s
libtiff 545.8kB @ 149.9kB/s 0.1s
freetype-py 58.9kB @ 16.1kB/s 0.1s
pillow 823.3kB @ 223.7kB/s 0.1s
libdeflate 65.0kB @ 17.3kB/s 0.1s
re2 216.8kB @ 57.2kB/s 0.1s
libstdcxx-ng 3.9MB @ 1.0MB/s 0.1s
setuptools 1.1MB @ 282.1kB/s 0.2s
threadpoolctl 23.5kB @ 6.1kB/s 0.1s
future 364.1kB @ 94.6kB/s 0.1s
werkzeug 242.9kB @ 63.1kB/s 0.1s
fontconfig 288.1kB @ 72.0kB/s 0.2s
zstd 658.0kB @ 163.3kB/s 0.2s
tensorboard 5.2MB @ 1.3MB/s 0.2s
scikit-learn 9.2MB @ 2.3MB/s 0.2s
kiwisolver 73.1kB @ 17.8kB/s 0.0s
networkx 1.2MB @ 286.0kB/s 0.1s
python-dateutil 222.7kB @ 53.6kB/s 0.1s
expat 137.6kB @ 33.1kB/s 0.1s
libiconv 705.8kB @ 168.9kB/s 0.2s
protobuf 332.4kB @ 78.4kB/s 0.1s
c-ares 179.7kB @ 42.4kB/s 0.1s
lcms2 240.8kB @ 56.7kB/s 0.1s
importlib-metadata 28.1kB @ 6.5kB/s 0.1s
colorama 25.2kB @ 5.8kB/s 0.1s
fonttools 2.4MB @ 524.8kB/s 0.2s
libopenblas 5.6MB @ 1.2MB/s 0.3s
libboost-python 119.1kB @ 26.1kB/s 0.1s
pyyaml 181.2kB @ 39.7kB/s 0.1s
freetype 640.8kB @ 138.1kB/s 0.5s
libglib 1.6MB @ 331.7kB/s 0.2s
reportlab 2.4MB @ 496.9kB/s 0.2s
liblapack 14.8kB @ 3.1kB/s 0.1s
lz4-c 143.4kB @ 29.7kB/s 0.1s
grpcio 1.1MB @ 218.5kB/s 0.1s
torchmetrics 350.1kB @ 71.3kB/s 0.2s
libgcc-ng 842.1kB @ 171.1kB/s 0.1s
filelock 17.6kB @ 3.5kB/s 0.1s
unicodedata2 374.1kB @ 75.0kB/s 0.1s
munkres 12.5kB @ 2.5kB/s 0.1s
rdkit 36.3MB @ 6.6MB/s 1.2s
cudatoolkit 715.6MB @ 58.1MB/s 12.0s
Downloading and Extracting Packages:
Preparing transaction: done
Verifying transaction: done
Executing transaction: / By downloading and using the CUDA Toolkit conda packages, you accept the terms and conditions of the CUDA End User License Agreement (EULA): https://docs.nvidia.com/cuda/eula/index.html
done
I think I found the problem. When installing Molskill my mamba retrieves the chaced NumPy version which in my case is 2.0.1 . Given that to my knowledge conda doesn't have a "no_cache" option, for me downgrading the NumPy version worked fine.
I found that using the conda installer as suggested in the README installs a NumPy version that is incompatible with the models (np.Inf is not read correctly anymore). Hence I had to downgrade to NumPy 1.23.1 to make the code work.
Is there a possibility to solve this problem at the source and make the conda installer install the correct dependencies?