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make parser optimization more robust when switching to cartesian opti… Test & upload to PyPI #225: Commit 8717ab5 pushed by abelcarreras
48s development
development
48s
add multi-FED example Test & upload to PyPI #224: Commit 67e31b1 pushed by abelcarreras
39s development
development
39s
simple cleanup Test & upload to PyPI #223: Commit 7d63395 pushed by abelcarreras
44s development
development
44s
cleanup the NormalModes class regarding mass-weighted coordinates Test & upload to PyPI #222: Commit a58f0a4 pushed by abelcarreras
42s development
development
42s
add example of FED with TDDFT Test & upload to PyPI #221: Commit 3a60521 pushed by abelcarreras
37s development
development
37s
Increase the number of characters to read in the header to parse the … Test & upload to PyPI #220: Commit 1ed94d3 pushed by abelcarreras
47s development
development
47s
update numpy function trapz to trapezoid Test & upload to PyPI #219: Commit 13b72dd pushed by abelcarreras
39s develop-knr
develop-knr
39s
update numpy function trapz to trapezoid Test & upload to PyPI #218: Commit 13b72dd pushed by abelcarreras
40s development
development
40s
Add comment in Duschinsky class Test & upload to PyPI #217: Commit cc2911c pushed by abelcarreras
39s development
development
39s
add FED parsing to CIS parser_cis.py Test & upload to PyPI #216: Commit 51741eb pushed by abelcarreras
37s development
development
37s
make sure that symbols in structure is a list when obtained from atom… Test & upload to PyPI #215: Commit 1fb1f60 pushed by abelcarreras
39s development
development
39s
remove explicit general matplotlib dependence from pyqchem tools Test & upload to PyPI #214: Commit 003c1f6 pushed by abelcarreras
47s development
development
47s
Update duschinsky class and associated examples to numpy 2.x Test & upload to PyPI #213: Commit 69e7149 pushed by abelcarreras
41s development
development
41s
add the option to retrieve the scratch data in a remote calculation Test & upload to PyPI #212: Commit 01dc90d pushed by abelcarreras
44s development
development
44s
move lxml module to dependency inside the function Test & upload to PyPI #211: Commit bc48605 pushed by abelcarreras
37s gtensor
gtensor
37s
bump new version Test & upload to PyPI #210: Commit 9c969cb pushed by abelcarreras
1m 12s master
master
1m 12s
move lxml module to dependency inside the function Test & upload to PyPI #209: Commit bc48605 pushed by abelcarreras
47s development
development
47s
Update parsers for qchem v6.3 Test & upload to PyPI #208: Commit b74c168 pushed by abelcarreras
33s development
development
33s
Add stream_output option to get_output_from_qchem function Test & upload to PyPI #207: Commit 70ef45e pushed by abelcarreras
40s development
development
40s
update diabatization examples to used wfnsym version of symmetry anal… Test & upload to PyPI #206: Commit ad114ae pushed by abelcarreras
35s development
development
35s