Ecosyste.ms: Issues
An open API service for providing issue and pull request metadata for open source projects.
GitHub / grimme-lab/mctc-lib issues and pull requests
#61 - Investigate jonquil instead of json-fortran for supporting QCSchema and Chemical JSON
Issue -
State: open - Opened by awvwgk over 1 year ago
#60 - failed to read VASP: no atoms or `Number of atom types mismatches the number of counts`
Issue -
State: open - Opened by e-kwsm over 1 year ago
- 1 comment
Labels: bug
#59 - fix token positions
Pull Request -
State: closed - Opened by Albkat over 1 year ago
- 2 comments
#58 - add copy assignment to structure_type
Pull Request -
State: closed - Opened by pitsteinbach almost 2 years ago
- 3 comments
#57 - OpenMP is not effective
Issue -
State: open - Opened by e-kwsm almost 2 years ago
#56 - Added support for Maestro .mol files.
Pull Request -
State: closed - Opened by MtoLStoN over 2 years ago
- 1 comment
#55 - Remove compiler ID from include directrory
Pull Request -
State: closed - Opened by yurivict over 2 years ago
- 9 comments
#54 - Fix typos and markdown syntax
Pull Request -
State: closed - Opened by e-kwsm over 2 years ago
- 1 comment
#53 - Specify executable name for mctc-convert in manifest
Pull Request -
State: closed - Opened by awvwgk over 2 years ago
- 1 comment
Labels: build
#52 - Release version 0.3.1
Pull Request -
State: closed - Opened by awvwgk over 2 years ago
- 1 comment
#51 - Add support for totalCharge and totalSpinMultiplicity in CJSON
Pull Request -
State: closed - Opened by awvwgk over 2 years ago
- 1 comment
#50 - Support chemical JSON
Pull Request -
State: closed - Opened by awvwgk over 2 years ago
- 4 comments
#49 - Cannot read Maestro SDF format
Issue -
State: closed - Opened by awvwgk over 2 years ago
Labels: enhancement
#48 - Switch to V3K connection table format for 1000+ atoms or bonds
Issue -
State: open - Opened by awvwgk over 2 years ago
#47 - Validate mol/sdf in V3K version
Issue -
State: open - Opened by awvwgk over 2 years ago
Labels: bug
#46 - Update install-mod.py
Pull Request -
State: closed - Opened by kjelljorner over 2 years ago
- 1 comment
#45 - replace deprecated `make_directory` with `file(MAKE_DIRECTORY)`
Pull Request -
State: closed - Opened by e-kwsm over 2 years ago
- 1 comment
#44 - Fix module install subdirectory functionality
Pull Request -
State: closed - Opened by ajmay81 over 2 years ago
- 1 comment
#43 - Allow building with Intel-CL
Pull Request -
State: closed - Opened by awvwgk over 2 years ago
- 1 comment
Labels: build
#42 - Update chain information when switching creating terminators in PDB
Pull Request -
State: closed - Opened by awvwgk over 2 years ago
- 1 comment
Labels: bug
#41 - Only write groups in Turbomole output if necessary
Pull Request -
State: closed - Opened by awvwgk over 2 years ago
- 1 comment
#40 - Release 0.3.0
Pull Request -
State: closed - Opened by awvwgk over 2 years ago
- 1 comment
#39 - Allow reading of dot-files from input file directory
Pull Request -
State: closed - Opened by awvwgk over 2 years ago
- 1 comment
#38 - Store arbitrary data associated with structure type
Issue -
State: open - Opened by awvwgk over 2 years ago
Labels: enhancement
#37 - Include CODATA2018 constants
Pull Request -
State: closed - Opened by awvwgk over 2 years ago
- 1 comment
#36 - Support more general reader
Issue -
State: open - Opened by awvwgk over 2 years ago
Labels: enhancement
#35 - Support QChem input format
Pull Request -
State: closed - Opened by awvwgk over 2 years ago
- 1 comment
#34 - Allow reading of v3000 connection tables
Pull Request -
State: closed - Opened by awvwgk almost 3 years ago
- 1 comment
#33 - Correctly update chain number when changing to another chain
Pull Request -
State: closed - Opened by awvwgk almost 3 years ago
- 1 comment
Labels: bug
#32 - Support ctfiles with V3000 formatted connection table
Issue -
State: closed - Opened by awvwgk almost 3 years ago
Labels: enhancement
#31 - Additional error handling for ctfiles in non-V2000 format
Pull Request -
State: closed - Opened by awvwgk almost 3 years ago
- 1 comment
#30 - Implement support for helical boundary conditions in gen format
Pull Request -
State: closed - Opened by awvwgk almost 3 years ago
- 1 comment
#29 - Make parallelization of testsuite optional
Pull Request -
State: closed - Opened by awvwgk almost 3 years ago
- 1 comment
#28 - Improve error reporting for input readers
Pull Request -
State: closed - Opened by awvwgk almost 3 years ago
- 1 comment
#27 - Support FHI-aims geometry.in format
Pull Request -
State: closed - Opened by awvwgk almost 3 years ago
- 1 comment
Labels: enhancement
#26 - Allow adjusting of module install subdirectory
Pull Request -
State: closed - Opened by awvwgk almost 3 years ago
- 1 comment
#25 - Bump version to 0.2.4
Pull Request -
State: closed - Opened by awvwgk almost 3 years ago
- 1 comment
#24 - Add support for reading QCSchema JSON
Pull Request -
State: closed - Opened by awvwgk almost 3 years ago
- 1 comment
#23 - Add support for writing QCSchema JSON
Pull Request -
State: closed - Opened by awvwgk almost 3 years ago
- 1 comment
#22 - Don't require element symbols to match symbol_length
Pull Request -
State: closed - Opened by awvwgk almost 3 years ago
- 1 comment
Labels: bug
#21 - Update testing workflow
Pull Request -
State: closed - Opened by awvwgk about 3 years ago
- 1 comment
Labels: build
#20 - Description
Issue -
State: closed - Opened by Beliavsky about 3 years ago
- 2 comments
Labels: documentation
#19 - Ensure module output directory is generated in configure stage
Pull Request -
State: closed - Opened by awvwgk about 3 years ago
- 1 comment
Labels: build
#18 - Update Turbomole reader
Pull Request -
State: closed - Opened by awvwgk over 3 years ago
- 1 comment
Labels: enhancement
#17 - Release version 0.2.3
Pull Request -
State: closed - Opened by awvwgk over 3 years ago
- 1 comment
#16 - Adjust CMake build files to allow usage as dependency
Pull Request -
State: closed - Opened by awvwgk over 3 years ago
- 1 comment
Labels: build
#15 - Allow installation of module files
Pull Request -
State: closed - Opened by awvwgk over 3 years ago
- 1 comment
Labels: enhancement, build
#14 - Allocate lattice for non-periodic structures
Pull Request -
State: closed - Opened by awvwgk over 3 years ago
- 1 comment
#13 - openmp when subproject
Pull Request -
State: closed - Opened by loriab over 3 years ago
- 2 comments
#12 - Add coverage analysis
Pull Request -
State: closed - Opened by awvwgk over 3 years ago
- 1 comment
#11 - Allow usage of template input to amend geometry information
Pull Request -
State: closed - Opened by awvwgk almost 4 years ago
#10 - Implement system commands
Pull Request -
State: closed - Opened by awvwgk almost 4 years ago
#9 - Add meta data to fpm package manifest
Pull Request -
State: closed - Opened by awvwgk almost 4 years ago
#8 - Implement CMake build system
Pull Request -
State: closed - Opened by awvwgk about 4 years ago
Labels: build
#7 - Add pages documentation regarding supported file formats
Pull Request -
State: closed - Opened by awvwgk about 4 years ago
Labels: documentation
#6 - Update CI workflow
Pull Request -
State: closed - Opened by awvwgk about 4 years ago
Labels: build
#5 - Implement reading and writing of structure_type arrays
Pull Request -
State: open - Opened by awvwgk about 4 years ago
#4 - Implement bond topology in structure_type
Pull Request -
State: closed - Opened by awvwgk about 4 years ago
#3 - Support atomic number in xyz format instead of symbols
Pull Request -
State: closed - Opened by awvwgk about 4 years ago
#2 - Allow log extension for xyz files
Pull Request -
State: closed - Opened by awvwgk about 4 years ago
#1 - Add GH actions for CI
Pull Request -
State: closed - Opened by awvwgk about 4 years ago