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grimme-lab
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mctc-lib
Modular computation tool chain library
https://grimme-lab.github.io/mctc-lib
Apache License 2.0
15
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build(cmake): fix compiler detection logic
#70
e-kwsm
closed
1 month ago
3
Update to version 0.3.2
#69
awvwgk
closed
1 month ago
1
Add options if nvfortran is detected
#68
awvwgk
closed
1 month ago
1
NVHPC Fortran requires -Mbackslash flag
#67
jeffhammond
closed
1 month ago
0
Update CI workflow to latest state as of multicharge
#66
marcelmbn
closed
2 months ago
1
Add OpenMP option for CMake
#65
awvwgk
closed
2 months ago
1
Add fix for reading poscar reading
#64
awvwgk
closed
2 months ago
1
Bad error message formatting for empty coordinate file
#63
awvwgk
opened
8 months ago
0
Allows writing of Turbomole format with angstrom.
#62
MtoLStoN
closed
10 months ago
2
Investigate jonquil instead of json-fortran for supporting QCSchema and Chemical JSON
#61
awvwgk
opened
1 year ago
0
failed to read VASP: no atoms or `Number of atom types mismatches the number of counts`
#60
e-kwsm
closed
2 months ago
1
fix token positions
#59
Albkat
closed
1 year ago
2
add copy assignment to structure_type
#58
pitsteinbach
closed
1 year ago
3
OpenMP is not effective
#57
e-kwsm
closed
2 months ago
0
Added support for Maestro .mol files.
#56
MtoLStoN
closed
2 years ago
1
Remove compiler ID from include directrory
#55
yurivict
closed
2 years ago
9
Fix typos and markdown syntax
#54
e-kwsm
closed
2 years ago
1
Specify executable name for mctc-convert in manifest
#53
awvwgk
closed
2 years ago
1
Release version 0.3.1
#52
awvwgk
closed
2 years ago
1
Add support for totalCharge and totalSpinMultiplicity in CJSON
#51
awvwgk
closed
2 years ago
1
Support chemical JSON
#50
awvwgk
closed
2 years ago
7
Cannot read Maestro SDF format
#49
awvwgk
closed
2 years ago
0
Switch to V3K connection table format for 1000+ atoms or bonds
#48
awvwgk
opened
2 years ago
0
Validate mol/sdf in V3K version
#47
awvwgk
opened
2 years ago
0
Update install-mod.py
#46
kjelljorner
closed
2 years ago
1
replace deprecated `make_directory` with `file(MAKE_DIRECTORY)`
#45
e-kwsm
closed
2 years ago
1
Fix module install subdirectory functionality
#44
ajmay81
closed
2 years ago
1
Allow building with Intel-CL
#43
awvwgk
closed
2 years ago
1
Update chain information when switching creating terminators in PDB
#42
awvwgk
closed
2 years ago
1
Only write groups in Turbomole output if necessary
#41
awvwgk
closed
2 years ago
1
Release 0.3.0
#40
awvwgk
closed
2 years ago
1
Allow reading of dot-files from input file directory
#39
awvwgk
closed
2 years ago
1
Store arbitrary data associated with structure type
#38
awvwgk
opened
2 years ago
0
Include CODATA2018 constants
#37
awvwgk
closed
2 years ago
1
Support more general reader
#36
awvwgk
opened
2 years ago
0
Support QChem input format
#35
awvwgk
closed
2 years ago
1
Allow reading of v3000 connection tables
#34
awvwgk
closed
2 years ago
1
Correctly update chain number when changing to another chain
#33
awvwgk
closed
2 years ago
1
Support ctfiles with V3000 formatted connection table
#32
awvwgk
closed
2 years ago
0
Additional error handling for ctfiles in non-V2000 format
#31
awvwgk
closed
2 years ago
1
Implement support for helical boundary conditions in gen format
#30
awvwgk
closed
2 years ago
1
Make parallelization of testsuite optional
#29
awvwgk
closed
2 years ago
1
Improve error reporting for input readers
#28
awvwgk
closed
2 years ago
1
Support FHI-aims geometry.in format
#27
awvwgk
closed
2 years ago
1
Allow adjusting of module install subdirectory
#26
awvwgk
closed
2 years ago
1
Bump version to 0.2.4
#25
awvwgk
closed
2 years ago
1
Add support for reading QCSchema JSON
#24
awvwgk
closed
2 years ago
1
Add support for writing QCSchema JSON
#23
awvwgk
closed
2 years ago
1
Don't require element symbols to match symbol_length
#22
awvwgk
closed
2 years ago
1
Update testing workflow
#21
awvwgk
closed
2 years ago
1
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