adc-connect / adcc / 16536127110

74%

Build Type

push

github

Committed by web-flow

Commit Message

Restructure ExcitedStates etc for IP/EA Integration (#195)

* allow timer customization in cached_member_function

* add option to exclude the args in the timer task

* timer description if nothing was recorded

* basic restructuring of ElectronicTransition, ExcitedStates and State2States

* basic restructuring of Excitation

* add _module member variable to dispatch to the corresponding working equations

* basic restructuring for excited state properties

* enable excitation for s2s

* port dataframe export

* add state_dm

* port the remaining properties - tests passing

* * cache the MO integrals instead of the AO integrals
* remove unnecessary property decorated returns of callbacks
* implement available integrals directly in the backends

* raise Exception directly in the backends for PE and PCM

* add to_qcvars back in

* split plot_spectrum in common function on base class and adc type dependent function on child classes

* invert order of unit conversion and broadening for plot_spectrum

* add input options for lower and upper bounds of the broadened spectrum

* remove broadening min/max and allow variable width_units

* refactor the ExcitedStates.describe method

* determine the column width automatically

* move describe_amplitudes to ElectronicStates and adapt for IP/EA

* store operators in tuple on IsrMatrix

* make flake happy and remove the cache for now since it is not used anyway

* reintroduce the cache for available backends and cache them lazily

* explicitly install setupstools

* enable libtensorlight download for macos arm64

* naively update CI to macos-latest

* install llvm and use arm64 compilers

* explicitly only build for the current platform

* only set architecture for macos

* generic block_orders for secular and isr matrix

* move init complete back to secular and isr matrix

* raise more explicit exception for not implemented methods

* patch coverage not required for status check

* add token for github api request... (continued)

Run Details

1176 of 1884 branches covered (62.42%)

Branch coverage included in aggregate %.

700 of 965 new or added lines in 21 files covered. (72.54%)

6 existing lines in 6 files now uncovered.

7376 of 9691 relevant lines covered (76.11%)

175947.98 hits per line