Ecosyste.ms: Issues
An open API service for providing issue and pull request metadata for open source projects.
GitHub / TREX-CoE/trexio_tools issues and pull requests
#38 - Fix backend for orca to trexio.
Pull Request -
State: closed - Opened by v1j4y 4 months ago
- 2 comments
#37 - Clarification on ~dim readonly~
Issue -
State: closed - Opened by addman2 7 months ago
- 1 comment
#36 - Implemented a converter from a CRYSTAL23 output file to the TREX-IO format.
Pull Request -
State: open - Opened by kousuke-nakano 7 months ago
- 1 comment
Labels: enhancement
#35 - Fixing basis_r_power
Pull Request -
State: closed - Opened by scemama 9 months ago
- 1 comment
#34 - Convert to cartesian seams to be broken in 0.7.0
Issue -
State: closed - Opened by addman2 9 months ago
- 3 comments
#33 - Add basis_r_power to orca and pyscf converters
Pull Request -
State: closed - Opened by scemama 9 months ago
- 1 comment
#32 - Update of PySCF checkpoint files for the GitHub action
Pull Request -
State: closed - Opened by kousuke-nakano 10 months ago
- 14 comments
Labels: bug
#31 - PySCF to TREXIO converter is broken
Issue -
State: closed - Opened by q-posev 10 months ago
- 4 comments
Labels: bug
#30 - NAO functionality, FCIDUMP & spherical->cartesian converter
Pull Request -
State: closed - Opened by joguenzl 10 months ago
- 11 comments
#29 - Integrals missing in the pyscf to trexio converter
Issue -
State: open - Opened by q-posev 12 months ago
- 6 comments
Labels: enhancement
#28 - Orca trexio doc info
Pull Request -
State: closed - Opened by v1j4y about 1 year ago
#27 - Add orca example.
Pull Request -
State: closed - Opened by v1j4y about 1 year ago
#26 - Added info for ORCA in the README and help doc.
Pull Request -
State: closed - Opened by v1j4y about 1 year ago
- 2 comments
#25 - Fixed factorial2 function
Pull Request -
State: closed - Opened by v1j4y about 1 year ago
#24 - Fix typo.
Pull Request -
State: closed - Opened by v1j4y about 1 year ago
#23 - ORCA CI test failure
Issue -
State: closed - Opened by q-posev about 1 year ago
- 8 comments
#22 - Orca to trexio
Pull Request -
State: closed - Opened by v1j4y about 1 year ago
- 16 comments
#21 - Updating the doc entry for MOTYPE
Pull Request -
State: closed - Opened by neelravi about 1 year ago
- 5 comments
#20 - fix mo_coeff dimensions
Pull Request -
State: closed - Opened by josuelandinez over 1 year ago
- 2 comments
#19 - changes to read cell matrix pysc2trexio periodic systems
Pull Request -
State: closed - Opened by josuelandinez over 1 year ago
- 5 comments
#18 - Convert backend not functioning
Issue -
State: closed - Opened by scemama over 1 year ago
- 2 comments
#17 - Import reorganisation requires upgrade of the major version
Issue -
State: closed - Opened by q-posev over 1 year ago
- 4 comments
#16 - Removed two input variables
Pull Request -
State: closed - Opened by kousuke-nakano over 1 year ago
- 1 comment
Labels: bug
#15 - Pyscf to trexio converter via `convert-from`
Pull Request -
State: closed - Opened by q-posev over 1 year ago
- 7 comments
#14 - bug in basis_nucleus_index : junk data put into hdf5
Issue -
State: closed - Opened by neelravi over 1 year ago
Labels: bug
#13 - keeping the full label of elements (including numbers) in the molecul…
Pull Request -
State: closed - Opened by neelravi about 2 years ago
- 3 comments
#12 - Regression tests
Issue -
State: open - Opened by q-posev about 2 years ago
Labels: enhancement
#11 - CI for unit testing
Pull Request -
State: closed - Opened by q-posev about 2 years ago
#10 - convert-to / convert-from
Issue -
State: closed - Opened by scemama over 2 years ago
- 2 comments
#9 - NameError: name 'run_molden' is not defined
Issue -
State: closed - Opened by vvp-nsk over 2 years ago
- 9 comments
Labels: enhancement
#8 - Updated pyscf_to_trexio.py
Pull Request -
State: closed - Opened by kousuke-nakano over 2 years ago
- 5 comments
#7 - pyscf to trexio converter
Pull Request -
State: closed - Opened by kousuke-nakano over 2 years ago
- 1 comment
#6 - Fix check-basis and check-mos
Pull Request -
State: closed - Opened by q-posev over 2 years ago
#5 - Bug: `check-basis` is using an old basis set format
Issue -
State: closed - Opened by q-posev over 2 years ago
- 1 comment
Labels: bug
#4 - GAMESS truncates the digits in the output of ECP
Issue -
State: open - Opened by q-posev over 2 years ago
#3 - motype option specified when parsing data from gamess
Pull Request -
State: closed - Opened by neelravi over 2 years ago
#2 - Make trexio-tools Python package
Pull Request -
State: closed - Opened by q-posev over 2 years ago
#1 - Trex2champ converter for obtaining champ input files
Pull Request -
State: closed - Opened by neelravi almost 3 years ago