Pull requests: grimme-lab/MindlessGen
Pull requests list
Fix inconsistencies in Something isn't working
interface
ORCA interface
bug
#125
by marcelmbn
was merged Feb 17, 2025
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Fix reading error in Something isn't working
interface
_run_opt of Turbomole class
bug
#120
by marcelmbn
was merged Jan 30, 2025
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More significant digits for coordinate files (Something isn't working
interface
coord and *.xyz)
bug
#118
by marcelmbn
was merged Jan 30, 2025
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add check for non-convergence in TURBOMOLE interface
bug
Something isn't working
interface
#115
by marcelmbn
was merged Jan 29, 2025
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Dev/sym opt
algorithm
Related to the back-end algorithm for generating the mindless molecules.
#111
by jonathan-schoeps
was merged Jan 28, 2025
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update Related to building the Python package as, e.g., wheel
code-standard
Enhancing the code standard and all "backend-only"-related PRs that do not alter functionality.
environment.yaml and format file
build
#110
by marcelmbn
was merged Jan 21, 2025
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New parallelization
algorithm
Related to the back-end algorithm for generating the mindless molecules.
enhancement
New feature or request
#108
by lmseidler
was merged Jan 20, 2025
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Rename Enhancing the code standard and all "backend-only"-related PRs that do not alter functionality.
gp3 to gxtb
code-standard
#103
by marcelmbn
was merged Jan 13, 2025
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Added support for Turbomole
algorithm
Related to the back-end algorithm for generating the mindless molecules.
#101
by jonathan-schoeps
was merged Jan 17, 2025
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Element composition dict with str and mixed keys
code-standard
Enhancing the code standard and all "backend-only"-related PRs that do not alter functionality.
enhancement
New feature or request
#100
by lmseidler
was merged Jan 8, 2025
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update Improvements or additions to documentation
CHANGELOG.md for commits 433bcff and b570b62
documentation
#99
by marcelmbn
was merged Dec 16, 2024
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Full pythonization of Enhancing the code standard and all "backend-only"-related PRs that do not alter functionality.
element_composition and forbidden_elements
code-standard
#98
by marcelmbn
was merged Dec 16, 2024
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Random integer in New feature or request
element_composition range
enhancement
#97
by marcelmbn
was merged Dec 16, 2024
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fixed_composition feature
enhancement
#95
by marcelmbn
was merged Dec 16, 2024
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