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Matgenix
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turbomoleio
Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum chemistry package.
https://matgenix.github.io/turbomoleio/
GNU General Public License v3.0
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Make pymatgen optional
#66
davidwaroquiers
opened
4 days ago
0
Bump pymatgen from 2024.7.18 to 2024.11.13
#65
dependabot[bot]
opened
1 week ago
1
Bump numpy from 1.26.4 to 2.1.3
#64
dependabot[bot]
opened
2 weeks ago
1
Bump pymatgen from 2024.7.18 to 2024.10.29
#63
dependabot[bot]
closed
1 week ago
2
Bump pymatgen from 2024.7.18 to 2024.10.27
#62
dependabot[bot]
closed
3 weeks ago
2
Bump pymatgen from 2024.7.18 to 2024.10.22
#61
dependabot[bot]
closed
3 weeks ago
3
Bump monty from 2024.7.30 to 2024.10.21
#60
dependabot[bot]
closed
1 month ago
1
Bump numpy from 1.26.4 to 2.1.2
#59
dependabot[bot]
closed
2 weeks ago
3
Bump pymatgen from 2024.7.18 to 2024.10.3
#58
dependabot[bot]
closed
1 month ago
2
Bump pandas from 2.2.2 to 2.2.3
#57
dependabot[bot]
closed
1 month ago
1
Bump pymatgen from 2024.7.18 to 2024.9.17.1
#56
dependabot[bot]
closed
1 month ago
2
Bump pymatgen from 2024.7.18 to 2024.9.17
#55
dependabot[bot]
closed
2 months ago
2
Bump numpy from 1.26.4 to 2.1.1
#54
dependabot[bot]
closed
1 month ago
2
Bump pymatgen from 2024.7.18 to 2024.9.10
#53
dependabot[bot]
closed
2 months ago
3
Bump monty from 2024.7.12 to 2024.7.30
#52
dependabot[bot]
closed
2 months ago
1
Bump matplotlib from 3.9.1 to 3.9.2
#51
dependabot[bot]
closed
2 months ago
1
Update to 7.8
#50
davidwaroquiers
closed
2 months ago
0
Adding dependabot.
#49
davidwaroquiers
closed
4 months ago
0
Fixed version of numpy to less than 2.
#48
davidwaroquiers
closed
4 months ago
1
Release v1.5.0
#47
davidwaroquiers
closed
8 months ago
0
Updates for TM 7.7.1 + big refactoring
#46
davidwaroquiers
closed
8 months ago
1
Main back to develop
#45
davidwaroquiers
closed
8 months ago
0
V1.4.0
#44
davidwaroquiers
closed
8 months ago
0
Turbomole V76
#43
davidwaroquiers
closed
9 months ago
0
Update version in pyproject.toml
#42
davidwaroquiers
closed
9 months ago
0
Merge main back into develop
#41
davidwaroquiers
closed
9 months ago
0
Versions of pymatgen and monty
#40
davidwaroquiers
opened
1 year ago
1
PeriodicSystems from file does not work
#39
davidwaroquiers
opened
1 year ago
0
define runner cannot run properly if the coord file only contains one atom.
#38
WentongZhou
opened
1 year ago
1
Release v1.3.1
#37
davidwaroquiers
closed
9 months ago
0
Best way to specify a custom basis set library?
#36
wladerer
opened
1 year ago
0
Energy Decomposition Analysis output parsing
#35
WentongZhou
opened
1 year ago
1
Ecp option and other updates
#34
gpetretto
closed
1 year ago
0
Support for TM v7.6
#33
gpetretto
closed
9 months ago
1
Default values in turbomoleio vs turbomole
#32
davidwaroquiers
opened
1 year ago
0
Can Turbomole "overestimate" TPA cross-section using EOMCCSD
#31
xiongyan21
closed
2 years ago
2
Can turbomole "overestimate" TPA cross-section using EOMCCSD
#30
xiongyan21
closed
2 years ago
0
updates and tests
#29
gpetretto
closed
1 year ago
0
Update documentation of testing procedure
#28
davidwaroquiers
closed
2 months ago
0
added ecp functionality
#27
wladerer
closed
2 years ago
3
User defined core potentials
#26
wladerer
closed
1 year ago
4
Problem with pexpect in define.py
#25
davidwaroquiers
closed
1 year ago
0
Make turbomoleio installable through conda
#24
davidwaroquiers
opened
2 years ago
0
Release version 1.3.0
#23
davidwaroquiers
closed
2 years ago
0
Old dispersion not working anymore in Turbomole 7.5
#22
davidwaroquiers
opened
2 years ago
0
Merge release v1.2 into develop
#21
davidwaroquiers
closed
2 years ago
0
Add pre-commit hooks
#20
davidwaroquiers
closed
2 years ago
1
Release 1.2
#19
davidwaroquiers
closed
2 years ago
0
Merge back release v1.1.1 into develop
#18
davidwaroquiers
closed
2 years ago
0
Release 1.1.1
#17
davidwaroquiers
closed
2 years ago
0
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