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updated pyscf version and mis library updates
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@TL231
TL231 committed Nov 27, 2023
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5 comments on commit c0cdf58

@damarkian
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@damarkian damarkian commented on c0cdf58 Nov 27, 2023 •
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Very strange. I suspect some wheel is not updated, or there's some conflict somewhere.

Using pip install pyscf==2.4.0 in a clean environment:

21:48:50-damarkian@gambit:~ % . ./dq/bin/activate
(dq) 21:48:55-damarkian@gambit:~ % pip install pyscf==2.4.0 
Collecting pyscf==2.4.0
  Using cached pyscf-2.4.0-py3-none-macosx_11_0_arm64.whl.metadata (3.1 kB)
Collecting numpy!=1.16,!=1.17,>=1.13 (from pyscf==2.4.0)
  Using cached numpy-1.26.2-cp311-cp311-macosx_11_0_arm64.whl.metadata (115 kB)
Collecting scipy!=1.5.0,!=1.5.1 (from pyscf==2.4.0)
  Using cached scipy-1.11.4-cp311-cp311-macosx_12_0_arm64.whl.metadata (165 kB)
Collecting h5py>=2.7 (from pyscf==2.4.0)
  Downloading h5py-3.10.0-cp311-cp311-macosx_11_0_arm64.whl.metadata (2.5 kB)
Requirement already satisfied: setuptools in ./dq/lib/python3.11/site-packages (from pyscf==2.4.0) (68.2.2)
Using cached pyscf-2.4.0-py3-none-macosx_11_0_arm64.whl (32.6 MB)
Downloading h5py-3.10.0-cp311-cp311-macosx_11_0_arm64.whl (2.6 MB)
   ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 2.6/2.6 MB 4.4 MB/s eta 0:00:00
Using cached numpy-1.26.2-cp311-cp311-macosx_11_0_arm64.whl (14.0 MB)
Using cached scipy-1.11.4-cp311-cp311-macosx_12_0_arm64.whl (29.7 MB)
Installing collected packages: numpy, scipy, h5py, pyscf
Successfully installed h5py-3.10.0 numpy-1.26.2 pyscf-2.4.0 scipy-1.11.4
(dq) 21:49:23-damarkian@gambit:~ % python 
Python 3.11.6 (main, Nov 22 2023, 15:27:59) [Clang 15.0.0 (clang-1500.0.40.1)] on darwin
Type "help", "copyright", "credits" or "license" for more information.
>>> import pyscf
>>> exit()

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Using poetry install for qibochem on clean environment:

(qibochem) 21:47:16-damarkian@gambit:~/Scratch/qibochem-test/qibochem [docs]% poetry install
Installing dependencies from lock file

Package operations: 44 installs, 1 update, 0 removals

  • Installing numpy (1.26.2)
  • Installing protobuf (4.25.1)
  • Installing pyasn1 (0.5.1)
  • Installing six (1.16.0)
  • Installing cachetools (5.3.2)
  • Installing contourpy (1.2.0)
  • Installing cycler (0.12.1)
  • Installing fonttools (4.45.1)
  • Installing googleapis-common-protos (1.61.0)
  • Installing grpcio (1.59.3)
  • Installing kiwisolver (1.4.5)
  • Installing mpmath (1.3.0)
  • Installing pillow (10.1.0)
  • Installing pyasn1-modules (0.3.0)
  • Installing pyparsing (3.1.1)
  • Installing python-dateutil (2.8.2)
  • Installing pytz (2023.3.post1)
  • Installing rsa (4.9)
  • Installing tzdata (2023.3)
  • Installing duet (0.2.9)
  • Installing google-auth (2.23.4)
  • Installing grpcio-status (1.59.3)
  • Installing matplotlib (3.8.2)
  • Installing networkx (3.2.1)
  • Installing pandas (2.1.3)
  • Installing scipy (1.11.4)
  • Installing sortedcontainers (2.4.0)
  • Installing sympy (1.12)
  • Installing tqdm (4.66.1)
  • Installing typing-extensions (4.8.0)
  • Installing cirq-core (1.2.0)
  • Installing google-api-core (2.14.0)
  • Installing proto-plus (1.22.3)
  • Installing cirq-google (1.2.0)
  • Installing cma (3.3.0)
  • Installing deprecation (2.1.0)
  • Installing h5py (3.10.0)
  • Installing joblib (1.3.2)
  • Installing psutil (5.9.6)
  • Installing pubchempy (1.0.4)
  • Updating setuptools (68.2.2 -> 69.0.2)
  • Installing tabulate (0.9.0)
  • Installing openfermion (1.5.1)
  • Installing pyscf (2.4.0)
  • Installing qibo (0.2.2)

Installing the current project: qibochem (0.1.0)
(qibochem) 21:50:54-damarkian@gambit:~/Scratch/qibochem-test/qibochem [docs]%

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Maybe it's python 3.9. I'm going to test this next.

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Pip install for python 3.9.18, pyscf 2.3.0 went ok, and ran ok.

Pyscf 2.4.0 wheel for python 3.10, 3.11 not built yet for macos.

But pip install went fine, as it is getting the package from PyPi. Maybe something is not updated yet on repo.

@TL231
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@TL231 TL231 commented on c0cdf58 Dec 12, 2023

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Finally got a bit of time after reservist, a quick look at pypi files tab and the logs when failing install says that it tries to install pyscf-2.4.0-py3-none-macosx_11_7_x86_64.whl but pypi files only lists pyscf-2.4.0-py3-none-macosx_10_9_x86_64.whl.
Note the difference in macosx_11_7 and macosx_10_9.
I'll dig deeper into how the whole installation thing works since the .lock file doesn't display the macos version, just the linux and source distribution.

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