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MolSSI / QCEngine

Quantum chemistry program executor and IO standardizer (QCSchema).
https://molssi.github.io/QCEngine/
BSD 3-Clause "New" or "Revised" License
163 stars 79 forks source link

Use micromamba for CI setup instead of miniconda #346

Closed awvwgk closed 2 years ago

awvwgk commented 2 years ago

Description

env miniconda micromamba
Psi4-release 4m20s failed
Psi4-nightly 3m48s failed
ANI 2m9s 1m18s
OpenMM 4m22s 2m43s
xTB 1m20s 41s
QCore 2m57s 1m4s
NWChem 1m27s 37s
MRChem 1m32s 35s
ADCC 4m2s failed
opt-disp 4m11s failed
Psi4-release ``` psi4/linux-64 psi4/noarch pkgs/r/noarch pkgs/main/noarch pkgs/r/linux-64 pkgs/main/linux-64 conda-forge/noarch conda-forge/linux-64 Encountered problems while solving: - package 'pydantic-1.8.2-py39h7f8727e_0' is excluded by strict repo priority ```
Psi4-nightly ``` psi4/label/dev/noarch psi4/label/dev/linux-64 pkgs/r/noarch pkgs/main/noarch pkgs/r/linux-64 pkgs/main/linux-64 conda-forge/noarch conda-forge/linux-64 Encountered problems while solving: - package qcelemental-0.24.0-pyhd8ed1ab_0 requires pydantic >=1.8.2, but none of the providers can be installed ```
ADCC ``` adcc/linux-64 adcc/noarch psi4/label/dev/linux-64 psi4/label/dev/noarch pkgs/r/noarch pkgs/r/linux-64 pkgs/main/noarch conda-forge/noarch pkgs/main/linux-64 conda-forge/linux-64 Encountered problems while solving: - package qcelemental-0.24.0-pyhd8ed1ab_0 requires pydantic >=1.8.2, but none of the providers can be installed ```
opt-disp ``` psi4/label/dev/noarch psi4/label/dev/linux-64 pkgs/r/noarch pkgs/r/linux-64 pkgs/main/noarch pkgs/main/linux-64 conda-forge/noarch conda-forge/linux-64 Encountered problems while solving: - package qcelemental-0.24.0-pyhd8ed1ab_0 requires pydantic >=1.8.2, but none of the providers can be installed - package dftd4-python-3.3.0-py310h6acc77f_0 requires dftd4 >=3.3.0,<3.4.0a0, but none of the providers can be installed - package psi4-1.5+e9f4d6d-py38hbf93d9d_0 requires chemps2 >=1.8.10,<1.8.11.0a0, but none of the providers can be installed ```

Changelog description

Status

codecov[bot] commented 2 years ago

Codecov Report

Merging #346 (7a7341e) into master (aeead6f) will decrease coverage by 11.85%. The diff coverage is n/a.

:exclamation: Current head 7a7341e differs from pull request most recent head 19d5e1b. Consider uploading reports for the commit 19d5e1b to get more accurate results