Code

Develop#23

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ifilot merged 77 commits intomasterifilot/pyqint:masterfrom developifilot/pyqint:developCopy head branch name to clipboardNov 7, 2023

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Commits

Commits on May 20, 2023

• Initial commit docs

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• Adding deployment docs

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• Adding deployment docs

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• Expanding documentation

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Commits on Jun 1, 2023

• Merge branch 'master' into docs

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• Building docker image for docs

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• Adding Dockerfile

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Commits on Jun 4, 2023

• Adding example script

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Commits on Jun 6, 2023

• Expanding documentation

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Commits on Jun 9, 2023

• Expanding documentation

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• Merge branch 'docs' into develop

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• Redesigning README.md

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• Expanding documentation

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Commits on Jun 10, 2023

• Initial commit Foster-Boys procedure

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• Fixing requirements

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• Adding scipy in build and host

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• Adding scipy to environment.yml

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• Adding Foster-Boys script

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• Merge branch 'develop' of github.com:ifilot/pyqint into develop

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• Merge branch 'docs' of github.com:ifilot/pyqint

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Commits on Jun 13, 2023

• Adding testing

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• Initial commit COHP and adding RNG seed for FB localization

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• Adding seed

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• Add multiple runners

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• Decreasing accuracy to two decimals for FB

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• Putting RNG as class member

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Commits on Jun 15, 2023

• Fixing nuclear derivatives

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• Merge branch 'develop' of github.com:ifilot/pyqint into develop

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• Fixing meta.yaml

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• Adding derivatives tests

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Commits on Jun 16, 2023

• Adding error catching in diis

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• Adding LiH example for COHP

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Commits on Jun 21, 2023

• Adding molecule builder

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• Adding molecules

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• Fixing manifest file

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• Fixing type

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• Making test more lenient

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Commits on Jun 22, 2023

• Update cohp_lih.py

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• Adding bounds for Foster-Boys

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• Refactoring HF derivatives

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Commits on Jun 23, 2023

• Pre-seeding calculation

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• Initial commit steepest descent

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• Initial commit geometric derivatives parallel parser

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• Update cohp_lih.py

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• Initial commit OpenMP calculation of derivatives

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• Adding steepest descent

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• More stringent conversion criterium

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• Reducing number of digits for MacOS

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Commits on Jun 24, 2023

• Adding conjugate gradient algorithm

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• Making test more lenient

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• Fixing issue #17

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• Tracking history in geometry optimization class

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Commits on Jun 25, 2023

• Merge branch 'master' of github.com:ifilot/pyqint

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Commits on Jun 26, 2023

• Merge branch 'master' of github.com:ifilot/pyqint into develop

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• Fixing bugs in HF algo

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Commits on Jun 27, 2023

• Merge branch 'master' into develop

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• Fixing bugs in GeometryOptimization and in MoleculeBuilder

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• Fixing molecule builder test

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• Forcing CH4

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• Adding .xyz file to unit test

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Commits on Jul 3, 2023

• Merge branch 'master' of github.com:ifilot/pyqint

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• Adding example scripts

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Commits on Jul 10, 2023

• Merge branch 'develop' of github.com:ifilot/pyqint into develop

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• Adding nelec() method

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• Adding charges

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Commits on Oct 22, 2023

• Adding molecule rendering

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• Incrementing version number

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• Adding safeguard for PyTessel

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• Removing tqdm and adding mendeleev in gaurds

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Commits on Oct 23, 2023

• Merge branch 'develop' of github.com:ifilot/pyqint into develop

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• Changing versions of dependencies

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• Adding tqdm and mendeleev as dependencies

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• Removing mendeleev as package

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• Fixing test environment

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• Removing potential troublesome mendeleev package

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Commits on Nov 7, 2023

• Testing compilation Python 3.11

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• Specifying versions in conda_build_config.yml

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