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961-typo-in-lennard-jones-doc-string
fe996a2f
·
Merge branch 'ase-deps-version-update' into 'master'
·
Sep 14, 2021
update-scipy-version
abb1b599
·
bump scipy version
·
Sep 14, 2021
fix-pyformat
dcb0be80
·
fixed the atoms truncation in io/py.py
·
Sep 14, 2021
fix-make-filenames-explicit
e19323f7
·
fix forgot function argument #830
·
Sep 14, 2021
atoms_documentation_calc_fixes
8c9f003a
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Fixed another reference to atoms in calculator definition
·
Sep 14, 2021
fix-optimizer-path
dee9682e
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trajectory accepts path
·
Sep 14, 2021
fix-calculator-list
c34f5fef
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Put list of calculators in table
·
Sep 14, 2021
1002-make-a-badge-on-gitlab-pointing-to-the-bar
cf1d87f6
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Merge branch 'issue-868' into 'master'
·
Nov 17, 2021
calculator_refactor/exciting
e72eafc0
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First commit: Replace parameterize import with pytest's decorator
·
Nov 17, 2021
vasp_dev
db9ed763
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Check if results from py4vasp are read and correct
·
Nov 18, 2021
dftb-GenericFileIOCalculator
34de8853
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DEV: (re-)enabled reading slako-dir location from environment variable (if not passed explicitly).
·
Nov 19, 2021
1011-basecalculator-name-does-not-exist
0fea2a49
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Merge branch 'bugfix-3.22.1' into 'master'
·
Dec 01, 2021
socket-port0-test
c2d06ece
·
claim more ports
·
Dec 08, 2021
espresso_io_refactor_Mina
4a869a0f
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adding koffset
·
Dec 22, 2021
no-write-parameters
f858e41e
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mention in release notes that we no longer save parameters in trajectories
·
Jan 10, 2022
db-no-calculator-params
7fd09a60
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avoid testing calculator parameters which were removed
·
Jan 10, 2022
debug-docs
0e00786b
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Debug nightly build of docs
·
Jan 24, 2022
waveman68-master-patch-25652
4836e281
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Added support for output block in octopus code version 11+
·
Feb 14, 2022
orca-factory-dev
54c5d8a2
·
flakes
·
Mar 20, 2022
add-intercalated
562b4a9c
·
Added metastability + edge detection
·
Apr 12, 2022
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