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grimme-lab
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MindlessGen
Mindless molecule generator in a Python package.
Apache License 2.0
10
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2
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Use covalent radii of the atoms inside the check_distance function
#42
jonathan-schoeps
opened
2 hours ago
1
Include PyPi installation into `README.md` and re-structure it
#41
marcelmbn
closed
4 days ago
0
Prepare `v0.4.0` release
#40
marcelmbn
closed
4 days ago
0
Make release.yml more consistent
#39
marcelmbn
closed
4 days ago
0
Add release workflow
#38
marcelmbn
closed
4 days ago
0
Append to 'mindless.molecules' and better printout per molecule
#37
marcelmbn
closed
5 days ago
0
`mindless.molecules` list is not created if single generations fail
#36
marcelmbn
closed
5 days ago
0
GFN level now accessible
#35
jonathan-schoeps
closed
1 week ago
0
introduce more general fragmentation test
#34
marcelmbn
closed
1 week ago
0
Make GFN level accessible
#33
jonathan-schoeps
closed
1 week ago
0
Fix `test_iterative_optimization`
#32
marcelmbn
closed
1 week ago
0
Bug fix: Hydrogen and organic elements were ignored by the `forbidden_elements`
#31
marcelmbn
closed
1 week ago
0
Example molecule for `test_iterative_optimization` in `test_refinement.py` broken
#30
marcelmbn
closed
6 days ago
2
Continuous `xyz` file writing
#29
marcelmbn
closed
1 week ago
0
Better defaults, config description and CI check skips
#28
marcelmbn
closed
2 weeks ago
0
Extension to 87 <= Z <= 103
#27
marcelmbn
opened
2 weeks ago
0
Continuous `.xyz` file writing
#26
marcelmbn
closed
1 week ago
0
Re-introduce HOMO-LUMO gap check
#25
marcelmbn
closed
2 weeks ago
0
Metal cluster possible?
#24
marcelmbn
opened
3 weeks ago
1
Include one-pager
#22
marcelmbn
closed
3 weeks ago
0
Fix bug in isomerization mode that doesn't allow giving the exact atom number
#21
marcelmbn
closed
3 weeks ago
0
Enhance documentation and code style
#20
marcelmbn
closed
3 weeks ago
0
Automatic upload to PyPI
#19
marcelmbn
closed
4 days ago
1
Automated conformer search and ensemble generation with CREST
#18
marcelmbn
opened
3 weeks ago
0
Randomized metal high spin complex generation
#17
marcelmbn
opened
3 weeks ago
0
add Ln support by adaptive UHF recognition
#16
marcelmbn
closed
4 weeks ago
0
Check for consistency of the min/max constraint of the number of atoms
#15
marcelmbn
closed
4 weeks ago
0
Enable debugging of post-processing step explicitly
#14
marcelmbn
closed
4 weeks ago
0
Better debug functionality for post-processing steps down the road
#13
marcelmbn
closed
4 weeks ago
0
Exclude `mindlessgen.toml` from CI
#12
marcelmbn
closed
1 month ago
0
Change default basis set to def2-SVP
#11
marcelmbn
closed
1 month ago
0
`xyz` file changes and more DFT options in post-processing
#10
marcelmbn
closed
1 month ago
0
Fix markdown typos
#9
marcelmbn
closed
1 month ago
0
Create more guidelines and update README.md links
#8
marcelmbn
closed
1 month ago
0
More sophisticated coordinate generation
#7
marcelmbn
opened
1 month ago
0
GP3 fit set preparation
#6
marcelmbn
opened
1 month ago
0
Generate larger `mindless` molecules
#5
marcelmbn
opened
1 month ago
0
Generation of atom lists for fixed molecules
#4
marcelmbn
closed
1 month ago
1
Read whole molecule directly from an XYZ and associated CHRG file
#3
marcelmbn
closed
1 month ago
1
Bypassing reduction to one fragment and instead printing optimized fragments on their own
#2
marcelmbn
opened
1 month ago
0
Feature enhancements for `v0.3.0` and `v0.4.0`
#1
marcelmbn
closed
3 weeks ago
1