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master
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protected
2bebea3a
·
Merge branch 'symfixer' into 'master'
·
Apr 20, 2024
mass_density
9172e073
·
Add get_mass_density()
·
Jan 21, 2022
ase/ase!2619
cp2k-velocities
eaf9c5e2
·
Read velocities from CP2K restart
·
Jan 21, 2022
defect-setup-utils
b6115699
·
work in progress (testing is needed next)
·
Jan 21, 2022
db-no-calculator-params
7fd09a60
·
avoid testing calculator parameters which were removed
·
Jan 10, 2022
no-write-parameters
f858e41e
·
mention in release notes that we no longer save parameters in trajectories
·
Jan 10, 2022
speckhard/ase-exciting_calc
12ff0fde
·
more tests to handle errors in XML parsing.
·
Jan 10, 2022
espresso_io_refactor_Mina
4a869a0f
·
adding koffset
·
Dec 22, 2021
socket-port0-test
c2d06ece
·
claim more ports
·
Dec 08, 2021
1011-basecalculator-name-does-not-exist
0fea2a49
·
Merge branch 'bugfix-3.22.1' into 'master'
·
Dec 01, 2021
dftb-GenericFileIOCalculator
34de8853
·
DEV: (re-)enabled reading slako-dir location from environment variable (if not passed explicitly).
·
Nov 19, 2021
orca-factory-dev
4b017b9c
·
Added new test for IO functions of ORCA
·
Nov 19, 2021
vasp_dev
db9ed763
·
Check if results from py4vasp are read and correct
·
Nov 18, 2021
calculator_refactor/exciting
e72eafc0
·
First commit: Replace parameterize import with pytest's decorator
·
Nov 17, 2021
1002-make-a-badge-on-gitlab-pointing-to-the-bar
cf1d87f6
·
Merge branch 'issue-868' into 'master'
·
Nov 17, 2021
fix-calculator-list
c34f5fef
·
Put list of calculators in table
·
Sep 14, 2021
fix-optimizer-path
dee9682e
·
trajectory accepts path
·
Sep 14, 2021
atoms_documentation_calc_fixes
8c9f003a
·
Fixed another reference to atoms in calculator definition
·
Sep 14, 2021
fix-make-filenames-explicit
e19323f7
·
fix forgot function argument #830
·
Sep 14, 2021
fix-pyformat
dcb0be80
·
fixed the atoms truncation in io/py.py
·
Sep 14, 2021
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