Changelog#

Generating the Changelog#

The scripts/analyze_changes.py script in the rest-feedstock project generates commit lists across sub-repositories between two versions:

cd rest-feedstock
python3 scripts/analyze_changes.py --from <old-version> --to <new-version> --no-fetch

The script outputs git revisions and git log --oneline for each sub-repository, which can be used as the basis for curating changelog entries.

v2026.1.0.3 → v2026.1.0.4#

rest#

  • !160 fix some bugs in ROHF initial guess

  • !159 fix a bug in RO-fchk

  • !161 fix a bug in save_hamiltonian

v2026.1.0.2 → v2026.1.0.3#

rest#

  • !158 fix for reading chkfile from fch2rest

  • !157 fix a bug in saving ROHF fchk file

  • !156 Feat: support for spin-free X2C method

  • !155 read cwd for xc json

  • !153 Support using solvent name; Support SMD and grad

v2026.1.0.1 → v2026.1.0.2#

rest#

  • !151 Fix bugs for mGGA sparse grid, implement parallel grid iterator for KS

  • !150 update and reorganize README.md

  • !101 save and load basis in chkfile, basis projection

  • !148 fix a bug in PT2

rest_regression#

  • !40 modified H2O_dSCF_B3LYP and C4H4_mix_yamaguchi

  • !39 redirect stderr, add durations

  • !37 add regression tests for RHF(HI) and UKS(O2) external field gradients

v2026.1.0 → v2026.1.0.1#

rest#

  • !147 less debug output for pcm

  • !145 Implement ExtField Grad API for rhf/rks/uhf/uks cases

  • !146 Gradient fix: external field + ghost atom full-scenario analytic force

  • IYZ: fix some force bugs for embedded systems

  • IYZ: invoke contribution of ghost potential into analytic gradient

rest_regression#

  • !38 Revise files about pcm

  • !36 add skip option

v2025.02.7 → v2026.1.0#

rest#

  • !136 PCM: UFF radii added and set as default option; revised cavity radii settings in gradient; added illustration about solvent cavity radii

  • !125 Solvation: RI-based single-point PCM, initial PCM gradient, solvent code refactoring and cleanup

  • !112 Add lib_rint RI-r2 integration

  • !132 Renormalized Doubles Scheme for FEAST calculations

  • !131 IYZ: implement EDIIS and others; made EDIIS+smear_anneal depend on E(0); moved level-shift effect into DIIS

  • !128 feat: add smearing (Fermi/Gaussian) to accelerate SCF convergence

  • !126 windows support

  • !122 make mpi optional

  • !127 Sparse AO-grid-based density storage and VXC evaluation (non0tab)

  • IYZ: add VXC screening with default threshold 1e-15 to accelerate DFT for large systems

  • fxc optimized

  • !133 Update: Support for all 118 elements and update atomic weights to IUPAC 2021 standard

  • !134 IYZ: expose more geometric optimizer parameters for complex QM/MM calculations

  • IYZ: turn on constraint optimization

  • working hessian partial (CP-HF not integrated yet)

  • !138 IYZ:: remove unexpected redundant basis set files

  • !124 less output for DFA info

  • !121 remove star in filename, and add alias for them

  • !135 IYZ: fix a bug with VSAP when meeting with non0tab

  • !129 fix bug for guess-mix starting from some cycle

  • fix: ghost basis set analytic force dimension mismatch

  • !109 fix: bug in ROKS case of meta-GGA

  • IYZ: fix a bug in using different grid setting

  • !137 fix a tiny bug in dft test

rest_tensors#

  • !11 windows support

rest_libcint#

  • !6 windows support

rest_regression#

  • Add PCM gradient tests (CPCM and COSMO)

  • !30 Add NH3_roSCAN

  • !35 Update molecular structure and numerical results for NH3 RMP2 numerical dipole test

  • !33 Remove bundled basis set files, use basis set names instead of absolute paths

  • !34 add thread option, filter option

  • fix convergence minor difference introduced in rest (commit 2ff1afc)

  • !31 remove star in filename

v2025.02.6 → v2025.02.7#

rest#

  • !120 Fix RI-JK gradient memory estimation

  • !111 RSH functional first-order analytic gradient

  • !110 Cholesky decomposition support for RI-JK analytic gradient

  • !108 Introduce TBLIS (rstsr einsum support)

  • !107 libxc refactoring: replace hand-rolled wrapper with external libxc crate

  • !106 moved fxc related modules to dft/num_int.rs

  • !105 complete support of RSH in parse_xc

  • !104 calc nw based on occupation instead of homo in SCF

  • !103 Fix partial logic issues in !102

  • !102 RSH functional energy calculation

  • !100 Add DFTD3/4 gradient

  • !99 Fix unimported compile error

  • !98 Working TDDFT and Stable Damped BSE Response; NL FEAST for dynamical BSE; GW Contour Deformation with Low-Rank Decomposition

  • !86 3c-2e ERI decomposition integral (cderi/rimatr) algorithm and default replacement

  • !85 for mac support

  • !84 Add XYG2; Add R-XYG2

  • !83 Add PCM documentation to README

  • !81 PCM initial implementation (no gradient)

  • !80 Add R-XYG7 and R-XYGJOS

  • !78 Fix orbital indexing bug in sBGE2 for non-aufbau occupation

  • !77 Update RHF/RKS/UHF/UKS gradient code; add ghost point charge force analysis; replace grid integration with analytic integration for point charge force

  • !74 feature: output alpha/beta correlation orbital ranges for unrestricted DH calculations; demote some sBGE2/RPA output from level 2 to level 3

  • !73 fix m06-l; panic when xc unknown

  • !72 Add ghost point charge force calculation

  • !70 feature: RO-sBGE2

  • !69 refactor chkfile save

  • !68 add def2-universal-jkfit as default; use lowercase file name for basis

  • !67 search conda share path for basis

  • !66 Fixed Bugs and Improved Efficiency of BSE

  • !65 REST changes due to rest_libcint refactoring

  • !64 fix: modify Yamaguchi spin contamination correction logic

  • !63 correct DSD-PBEP95 to DSD-PBEB95; support for several DH/bDH functionals

  • !62 add start_mix_cycle

  • Closed shell CP-HF

rest_regression#

  • !29 Fix thread count settings in some tests

  • !28 RSH functional first-order analytic gradient (regression)

  • !27 RSH functional energy calculation (regression)

  • !26 Add DFTD3/4 gradient (regression)

  • !25 Added TDDFT(TDA) Regressions for SVWN, PBE and PBE0

  • !24 add test for guessfile

rest_tensors#

  • !10 Modify pseudo-inverse based on truncated QR decomposition

  • !9 Comment out rerun-if-changed on shared library binary

v2025.02.3 → v2025.02.6#

rest#

  • !97 rm def2-svp-jkfit, update readme for basis input

  • !96 refactor external_init_guess

  • !95 Compile process optimization

  • !94 address warnings, unused imports, unused deps

  • !92 fix: handle element name case sensitivity for basis file lookup

  • !93 fix some typos in README.md

  • !91 Fix sysinfo::System::new_all hang on some machines

  • !90 README compliance fix

  • !88 new xc_parser

  • !82 Allow using guessfile as initial chkfile

  • !81 PCM initial implementation (no gradient)

  • !80 Add R-XYG7 and R-XYGJOS

  • !78 Fix orbital indexing bug in sBGE2 for non-aufbau occupation

  • !77 Update RHF/RKS/UHF/UKS gradient code; add ghost point charge force analysis; replace grid integration with analytic integration for point charge force

  • IYZ: Some modification to print energy densities of different DFT components

rest_libcint#

  • !4 Fix potential rayon thread-local safety issue

rest_tensors#

  • !8 fix warnings

v2025.02.2 → v2025.02.3#

rest#

  • !74 feature: output alpha/beta correlation orbital ranges for unrestricted DH calculations; demote some sBGE2/RPA output from level 2 to level 3

  • !73 fix m06-l; panic when xc unknown

  • !72 Add ghost point charge force calculation

  • !70 feature: RO-sBGE2

v2025.02.1 → v2025.02.2#

rest#

  • !69 refactor chkfile save

  • !68 add def2-universal-jkfit as default; use lowercase file name for basis

  • IYZ:: Optimize grid integral code (powf→opowf); fix Cartesian GTO (l>=2) normalization inconsistency with program grid-valued basis definition