TREX-CoE/trexio_tools issues and pull requests

#54 - Merge on PySCF-Force github

Issue - State: closed - Opened by NastaMauger about 1 month ago - 1 comment

#53 - Multistate

Pull Request - State: closed - Opened by scemama about 2 months ago

#52 - Merge #40 in a temporary branch to apply fixes

Pull Request - State: closed - Opened by scemama about 2 months ago

#51 - Previous fix was wrong. Re-fixed

Pull Request - State: closed - Opened by scemama 2 months ago - 7 comments

#50 - Fix PySCF->QP2 transformation

Pull Request - State: closed - Opened by scemama 2 months ago

#49 - Impossible to import basis set for second-row elements

Issue - State: closed - Opened by NastaMauger 3 months ago - 20 comments

#48 - Improve force overwriting for existing output files

Pull Request - State: closed - Opened by q-posev 3 months ago - 1 comment
Labels: enhancement

#47 - Improve the documentation and add input checks to `to_determinant_list`

Pull Request - State: closed - Opened by q-posev 3 months ago - 9 comments
Labels: documentation, enhancement

#46 - Issue Exporting CASCI Wavefunction from PySCF to qp2

Issue - State: open - Opened by NastaMauger 3 months ago - 9 comments

#45 - Clarify that orbital indices should be 0-based when creating a determinant list

Issue - State: closed - Opened by q-posev 3 months ago - 4 comments
Labels: documentation, enhancement

#44 - Crystal to TREXIO converter via CLI

Pull Request - State: closed - Opened by q-posev 3 months ago - 1 comment
Labels: enhancement

#43 - Troubleshooting Determinant Import Issues in TREXIO with PySCF

Issue - State: closed - Opened by NastaMauger 3 months ago - 11 comments

#42 - PySCF converter fails with 'cc-pvdz'

Issue - State: closed - Opened by scemama 3 months ago - 17 comments
Labels: bug

#41 - Force overwrite CLI option

Issue - State: closed - Opened by q-posev 3 months ago

#40 - Converting GAMESS output with multistate calculation

Pull Request - State: closed - Opened by neelravi 4 months ago - 5 comments
Labels: enhancement

#39 - Converting GAMESS output with multistate calculation

Issue - State: closed - Opened by neelravi 4 months ago - 1 comment

#38 - Fix backend for orca to trexio.

Pull Request - State: closed - Opened by v1j4y 8 months ago - 2 comments

#37 - Clarification on ~dim readonly~

Issue - State: closed - Opened by addman2 11 months ago - 1 comment

#36 - Implemented a converter from a CRYSTAL23 output file to the TREX-IO format.

Pull Request - State: closed - Opened by kousuke-nakano 12 months ago - 5 comments
Labels: enhancement

#35 - Fixing basis_r_power

Pull Request - State: closed - Opened by scemama about 1 year ago - 1 comment

#34 - Convert to cartesian seams to be broken in 0.7.0

Issue - State: closed - Opened by addman2 about 1 year ago - 3 comments

#33 - Add basis_r_power to orca and pyscf converters

Pull Request - State: closed - Opened by scemama about 1 year ago - 1 comment

#32 - Update of PySCF checkpoint files for the GitHub action

Pull Request - State: closed - Opened by kousuke-nakano about 1 year ago - 14 comments
Labels: bug

#31 - PySCF to TREXIO converter is broken

Issue - State: closed - Opened by q-posev about 1 year ago - 4 comments
Labels: bug

#30 - NAO functionality, FCIDUMP & spherical->cartesian converter

Pull Request - State: closed - Opened by joguenzl about 1 year ago - 11 comments

#29 - Integrals missing in the pyscf to trexio converter

Issue - State: closed - Opened by q-posev over 1 year ago - 7 comments
Labels: enhancement

#28 - Orca trexio doc info

Pull Request - State: closed - Opened by v1j4y over 1 year ago

#27 - Add orca example.

Pull Request - State: closed - Opened by v1j4y over 1 year ago

#26 - Added info for ORCA in the README and help doc.

Pull Request - State: closed - Opened by v1j4y over 1 year ago - 2 comments

#25 - Fixed factorial2 function

Pull Request - State: closed - Opened by v1j4y over 1 year ago

#24 - Fix typo.

Pull Request - State: closed - Opened by v1j4y over 1 year ago

#23 - ORCA CI test failure

Issue - State: closed - Opened by q-posev over 1 year ago - 8 comments

#22 - Orca to trexio

Pull Request - State: closed - Opened by v1j4y over 1 year ago - 16 comments

#21 - Updating the doc entry for MOTYPE

Pull Request - State: closed - Opened by neelravi over 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 almost 2 years ago - 4 comments

#16 - Removed two input variables

Pull Request - State: closed - Opened by kousuke-nakano almost 2 years ago - 1 comment
Labels: bug

#15 - Pyscf to trexio converter via `convert-from`

Pull Request - State: closed - Opened by q-posev almost 2 years ago - 7 comments

#14 - bug in basis_nucleus_index : junk data put into hdf5

Issue - State: closed - Opened by neelravi almost 2 years ago
Labels: bug

#13 - keeping the full label of elements (including numbers) in the molecul…

Pull Request - State: closed - Opened by neelravi over 2 years ago - 3 comments

#12 - Regression tests

Issue - State: open - Opened by q-posev over 2 years ago
Labels: enhancement

#11 - CI for unit testing

Pull Request - State: closed - Opened by q-posev over 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 almost 3 years ago - 1 comment

#6 - Fix check-basis and check-mos

Pull Request - State: closed - Opened by q-posev almost 3 years ago

#5 - Bug: `check-basis` is using an old basis set format

Issue - State: closed - Opened by q-posev almost 3 years ago - 1 comment
Labels: bug

#4 - GAMESS truncates the digits in the output of ECP

Issue - State: open - Opened by q-posev almost 3 years ago

#3 - motype option specified when parsing data from gamess

Pull Request - State: closed - Opened by neelravi almost 3 years ago

#2 - Make trexio-tools Python package

Pull Request - State: closed - Opened by q-posev about 3 years ago

#1 - Trex2champ converter for obtaining champ input files

Pull Request - State: closed - Opened by neelravi over 3 years ago

GitHub / TREX-CoE/trexio_tools issues and pull requests