Ecosyste.ms: Issues

An open API service for providing issue and pull request metadata for open source projects.

GitHub / pyscf/pyscf-forge issues and pull requests

#82 - Issues producing TREXIO file with generally contracted basis sets

Issue - State: open - Opened by q-posev 4 days ago - 1 comment

#81 - Parity violating contributions to molecular energy.

Pull Request - State: closed - Opened by juanjoaucar 6 days ago - 1 comment

#80 - The User can now register its determinant into trexio format

Pull Request - State: closed - Opened by NastaMauger 6 days ago - 12 comments

#79 - CASCI/CASSCF for TREXIO

Issue - State: open - Opened by NastaMauger 7 days ago - 1 comment

#78 - Enable PySCF 3.10 and 3.12 unit tests in CI

Pull Request - State: closed - Opened by MatthewRHermes 11 days ago

#77 - Add MSDFT method

Pull Request - State: open - Opened by sunqm 13 days ago - 2 comments

#76 - MC-PDFT Hybrid Energy Decomposition

Pull Request - State: closed - Opened by matthew-hennefarth 16 days ago

#75 - PDFT Dipole Moment Examples

Pull Request - State: closed - Opened by matthew-hennefarth 16 days ago

#74 - Fix setup script for setuptools 70 and newer

Pull Request - State: closed - Opened by sunqm 17 days ago

#73 - Bump version

Pull Request - State: closed - Opened by sunqm 18 days ago

#72 - PySCF #2186 MC-PDFT test fix (#71)

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

#71 - PySCF 2.7 compatibility

Issue - State: closed - Opened by MatthewRHermes about 2 months ago - 4 comments

#70 - A new LibXC interface based on CFFI and new MC-DCFT code

Pull Request - State: open - Opened by Dayou-Zhang about 2 months ago - 11 comments

#69 - Update GitHub actions to Python 3.8

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

#68 - Implemented the ECP part and added several missing factors in the TREXIO interface.

Pull Request - State: closed - Opened by kousuke-nakano about 2 months ago - 14 comments

#67 - Supporting more current Python versions

Issue - State: open - Opened by MatthewRHermes 2 months ago - 4 comments

#66 - check integer correctly to account for pyscf #2377

Pull Request - State: closed - Opened by MatthewRHermes 2 months ago - 4 comments

#65 - Hybrid MC-PDFT Energy Decomposition

Issue - State: closed - Opened by matthew-hennefarth 2 months ago

#64 - Energy Decomposition Analysis adopted for general MCSCF

Pull Request - State: closed - Opened by JangidBhavnesh 2 months ago - 6 comments

#62 - Local ISDF module (with k-sampling) for PBC mean-field calculation.

Pull Request - State: open - Opened by NingZhang1 3 months ago - 7 comments

#61 - PDFT Chkfile Support

Pull Request - State: closed - Opened by matthew-hennefarth 3 months ago - 1 comment

#60 - Trexio interface

Pull Request - State: closed - Opened by sunqm 3 months ago - 2 comments

#59 - Local ISDF module (with k-sampling) for PBC mean-field calculation.

Pull Request - State: closed - Opened by NingZhang1 3 months ago - 3 comments

#58 - Fix Tests with PySCF PR 2342

Pull Request - State: closed - Opened by matthew-hennefarth 4 months ago

#57 - Fix Tests with PySCF PR 2342

Pull Request - State: closed - Opened by matthew-hennefarth 4 months ago

#56 - Update installation in README

Pull Request - State: closed - Opened by sunqm 4 months ago

#53 - Numpy 2.0 compatibility

Pull Request - State: closed - Opened by MatthewRHermes 5 months ago - 3 comments

#52 - double hybrid functional

Issue - State: open - Opened by sunqm 5 months ago

#51 - Interface to the PyFraME package for Polarizable Embedding

Issue - State: open - Opened by JonasProg 6 months ago - 2 comments

#50 - Fix setup.py

Pull Request - State: closed - Opened by sunqm 6 months ago

#50 - Fix setup.py

Pull Request - State: closed - Opened by sunqm 6 months ago

#49 - Contributing guideline

Pull Request - State: closed - Opened by sunqm 6 months ago - 3 comments

#48 - Spin Flip TDA/ TDDFT using Multicollinear Approach.

Pull Request - State: closed - Opened by Haskiy 6 months ago - 4 comments

#47 - M3SOSCF Implementation

Pull Request - State: closed - Opened by LinusBDittmer 6 months ago - 7 comments

#46 - Release package on PyPI

Pull Request - State: closed - Opened by sunqm 6 months ago

#45 - L-PDFT Density Fit Nuclear Gradients

Pull Request - State: closed - Opened by matthew-hennefarth 7 months ago

#44 - CMS-PDFT Nonadiabatic Coupling

Pull Request - State: closed - Opened by matthew-hennefarth 10 months ago - 2 comments

#43 - L-PDFT Nuclear Gradients

Pull Request - State: closed - Opened by matthew-hennefarth 10 months ago - 3 comments

#42 - Fix indent issue

Pull Request - State: closed - Opened by sunqm 11 months ago

#41 - Compatibility w/ PySCF #1859 (issue #40)

Pull Request - State: closed - Opened by MatthewRHermes about 1 year ago - 2 comments

#40 - PySCF PR #1859 incompatible with MC-PDFT

Issue - State: closed - Opened by MatthewRHermes about 1 year ago - 1 comment

#39 - a few tiny details (fixed by ruff) and two typos

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

#38 - Calculate `pdft_feff`

Pull Request - State: closed - Opened by matthew-hennefarth about 1 year ago

#37 - A error parameter -j2 when build with cmake?

Issue - State: closed - Opened by Eipgen over 1 year ago - 2 comments

#36 - LRDF method

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

#35 - Speed Up L-PDFT

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

#34 - Fix_spin problem in MC-PDFT

Issue - State: closed - Opened by JangidBhavnesh over 1 year ago - 2 comments

#33 - How to use Long range correlated functionals with MC-PDFT?

Issue - State: closed - Opened by JangidBhavnesh over 1 year ago - 1 comment

#32 - _dms.py args -> kwargs ; _mcscf_env clean

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

#31 - XMS-PDFT to Use Built-in Fock Matrix Elements

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

#30 - Samix pdft nroots=1 edge case

Pull Request - State: closed - Opened by MatthewRHermes over 1 year ago - 4 comments

#29 - SAMix PDFT Error (Single State)

Issue - State: closed - Opened by rebeccadanto over 1 year ago - 6 comments

#28 - Fix Implicit Function Declaration Warning

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

#27 - Upgrade einsum calls

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

#26 - DMRG-PDFT using SA-mix solver (issue #25)

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

#25 - SAMix Not Working with PDFT

Issue - State: closed - Opened by dking072 over 1 year ago - 2 comments

#24 - Remove super() from mcpdft.mcpdft._PDFT class

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

#23 - CI/CD Linting with flake8

Pull Request - State: closed - Opened by matthew-hennefarth over 1 year ago - 1 comment

#22 - CI/CD run unit tests

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

#21 - pyscf PR #1623 compatibility and np.int deprecation

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

#20 - Issue #19 pyprojecttoml

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

#19 - setup.py broke again

Issue - State: closed - Opened by MatthewRHermes over 1 year ago - 6 comments

#18 - PySCF PR #1623 compatibility

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

#17 - test_otfnal.py skip broken functionals

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

#16 - WIP: Add GAMESS WFN format writer

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

#15 - Lpdft samix

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

#14 - XMS-PDFT

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

#13 - Linearized Pair-Density Functional Theory

Pull Request - State: closed - Opened by matthew-hennefarth over 1 year ago - 1 comment

#12 - Issue #9

Pull Request - State: closed - Opened by MatthewRHermes almost 2 years ago

#11 - Install fails in cmake

Issue - State: closed - Opened by HehnLukas almost 2 years ago - 10 comments

#10 - include user-defined cint.h directory for cmake

Pull Request - State: closed - Opened by hebrewsnabla almost 2 years ago - 1 comment

#9 - AssertionError when running with DMRGCASSCF (block)

Issue - State: closed - Opened by HehnLukas almost 2 years ago - 6 comments

#8 - Setuptools, config.h.in CMake handle, and PDFT quadrature blksize fix

Pull Request - State: closed - Opened by MatthewRHermes almost 2 years ago

#7 - PDFT quadrature small grid case blksize align

Pull Request - State: closed - Opened by MatthewRHermes almost 2 years ago - 1 comment

#6 - import from mrh -> import from pyscf plus hybrid fnal edge case bug

Pull Request - State: closed - Opened by MatthewRHermes almost 2 years ago

#5 - Added helper function in _dms for XMS, Linear etc.

Pull Request - State: closed - Opened by matthew-hennefarth almost 2 years ago

#4 - Call cmake in setup.py

Pull Request - State: closed - Opened by sunqm almost 2 years ago

#3 - add github action

Pull Request - State: closed - Opened by sunqm almost 2 years ago

#2 - Typo in setup.py; update doc/mcpdft/README.md

Pull Request - State: closed - Opened by MatthewRHermes almost 2 years ago

#1 - Initialize pyscf-forge using MatthewRHermes/mcpdft

Pull Request - State: closed - Opened by MatthewRHermes almost 2 years ago