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Q-Chem 6 + Misc Updates #770

Merged
merged 43 commits into from
Mar 14, 2023
Merged

Q-Chem 6 + Misc Updates #770

merged 43 commits into from
Mar 14, 2023

Commits on Jun 29, 2022

  1. Save scratch for ForceFW

    @samblau
    samblau committed Jun 29, 2022
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Commits on Jun 30, 2022

  1. Add grad file parsing + tests

    @samblau
    samblau committed Jun 30, 2022
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  2. rename precise_gradients

    @samblau
    samblau committed Jun 30, 2022
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Commits on Jul 4, 2022

  1. avoid saving tons of scratch when parsing grads

    @samblau
    samblau committed Jul 4, 2022
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  2. fix missing import

    @samblau
    samblau committed Jul 4, 2022
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Commits on Jul 17, 2022

  1. Merge branch 'main' into qchem

    @samblau
    samblau committed Jul 17, 2022
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Commits on Aug 1, 2022

  1. Q-Chem version 6

    @samblau
    samblau committed Aug 1, 2022
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  2. fix testing against my pymatgen

    @samblau
    samblau committed Aug 1, 2022
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  3. Fix dft_level and tests with new defaults

    @samblau
    samblau committed Aug 1, 2022
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  4. remove custom max_displacement for now

    @samblau
    samblau committed Aug 1, 2022
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Commits on Aug 6, 2022

  1. New max_displacement, fix tests

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    samblau committed Aug 6, 2022
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Commits on Sep 11, 2022

  1. Merge branch 'main' into qchem

    @samblau
    samblau committed Sep 11, 2022
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Commits on Dec 2, 2022

  1. expose save_scratch for FFopt FW

    @samblau
    samblau committed Dec 2, 2022
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Commits on Dec 3, 2022

  1. Parse HESS file during FFopt

    @samblau
    samblau committed Dec 3, 2022
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  2. modify mem_total dynamically via node info

    @samblau
    samblau committed Dec 3, 2022
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  3. bug fix

    @samblau
    samblau committed Dec 3, 2022
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  4. fix bug

    @samblau
    samblau committed Dec 3, 2022
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  5. further reduce memory w.r.t. node total

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    samblau committed Dec 3, 2022
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Commits on Dec 15, 2022

  1. prev_hess

    @samblau
    samblau committed Dec 15, 2022
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  2. fix missing import

    @samblau
    samblau committed Dec 15, 2022
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  3. write to writelines

    @samblau
    samblau committed Dec 15, 2022
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Commits on Dec 16, 2022

  1. dealing with 132.0 files

    @samblau
    samblau committed Dec 16, 2022
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  2. missing struct import

    @samblau
    samblau committed Dec 16, 2022
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Commits on Dec 18, 2022

  1. allow 132.0.gz

    @samblau
    samblau committed Dec 18, 2022
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Commits on Dec 23, 2022

  1. parse grad from 131.0 file as well plus new test

    @samblau
    samblau committed Dec 23, 2022
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  2. Fix tests given new parsing and features

    @samblau
    samblau committed Dec 23, 2022
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  3. add hess parsing test

    @samblau
    samblau committed Dec 23, 2022
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Commits on Dec 24, 2022

  1. dipoles and gap_info into output for sp/force

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    samblau committed Dec 24, 2022
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Commits on Feb 6, 2023

  1. Avoid empty prev_hess

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    samblau committed Feb 6, 2023
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Commits on Feb 26, 2023

  1. avoid freq parsing for single atoms

    @samblau
    samblau committed Feb 26, 2023
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  2. debugging

    @samblau
    samblau committed Feb 26, 2023
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Commits on Feb 28, 2023

  1. Merge branch 'main' into qchem 

    # Conflicts:
#	atomate/qchem/drones.py
#	requirements-ci.txt
#	requirements.txt
    @samblau
    samblau committed Feb 28, 2023
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  2. Use main pymatgen to be sure

    @samblau
    samblau committed Feb 28, 2023
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  3. fix typo

    @samblau
    samblau committed Feb 28, 2023
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  4. Update pymatgen version

    @samblau
    samblau committed Feb 28, 2023
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  5. pymatgen version

    @samblau
    samblau committed Feb 28, 2023
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Commits on Mar 7, 2023

  1. Trying to debug parse_outputs taking so long

    @samblau
    samblau committed Mar 7, 2023
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  2. More logging statements

    @samblau
    samblau committed Mar 7, 2023
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  3. more logger statements

    @samblau
    samblau committed Mar 7, 2023
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Commits on Mar 11, 2023

  1. Update pymatgen and custodian versions

    @samblau
    samblau committed Mar 11, 2023
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  2. typo

    @samblau
    samblau committed Mar 11, 2023
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Commits on Mar 13, 2023

  1. Merge branch 'main' into qchem

    @samblau
    samblau committed Mar 13, 2023
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  2. fix multiple_outputs drone issue

    @samblau
    samblau committed Mar 13, 2023
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