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Add subsection ASCEC, Dual Annealing into Candidate Structures of sph… AMCESS Python package #76: Commit b72eddc pushed by AndyDanian
May 14, 2024 03:06 4m 5s rdkitascec
rdkitascec
May 14, 2024 03:06 4m 5s
Add the new module into sphinx documentation: Box Bounds, Candidate S… AMCESS Python package #75: Commit eb5aac8 pushed by AndyDanian
May 14, 2024 02:09 4m 15s rdkitascec
rdkitascec
May 14, 2024 02:09 4m 15s
Error with flake8 fixed AMCESS Python package #74: Commit 4e871b5 pushed by AndyDanian
May 14, 2024 00:43 4m 9s rdkitascec
rdkitascec
May 14, 2024 00:43 4m 9s
Conflict fixed associated with sphinx in molecule.py and cluster.py (… AMCESS Python package #73: Commit 2c7b785 pushed by AndyDanian
May 14, 2024 00:28 3m 56s rdkitascec
rdkitascec
May 14, 2024 00:28 3m 56s
try tox but there is a error with sphinx AMCESS Python package #72: Commit a841ecb pushed by AndyDanian
May 9, 2024 01:36 4m 5s rdkitascec
rdkitascec
May 9, 2024 01:36 4m 5s
Conflicts fixed about flake8 and remove workflow/06...(bayesian) and … AMCESS Python package #71: Commit 0df5e2e pushed by AndyDanian
May 9, 2024 01:33 4m 5s rdkitascec
rdkitascec
May 9, 2024 01:33 4m 5s
Conflict fixed in test_cluster.py AMCESS Python package #70: Commit 49de3d0 pushed by AndyDanian
May 8, 2024 18:31 4m 5s rdkitascec
rdkitascec
May 8, 2024 18:31 4m 5s
Conflicts fixed for test_electronic_energy.py AMCESS Python package #69: Commit 0c1d2e6 pushed by AndyDanian
May 8, 2024 17:01 4m 18s rdkitascec
rdkitascec
May 8, 2024 17:01 4m 18s
delete file: amcess/gaussian_process.py and test_gaussian_process.py.… AMCESS Python package #68: Commit bedec1c pushed by AndyDanian
May 8, 2024 16:07 4m 24s rdkitascec
rdkitascec
May 8, 2024 16:07 4m 24s
All conflicts fixed into test_search_engine.py AMCESS Python package #67: Commit 8463cab pushed by AndyDanian
May 8, 2024 16:03 4m 17s rdkitascec
rdkitascec
May 8, 2024 16:03 4m 17s
update testing into test folder and cluster testing, because the rena… AMCESS Python package #66: Commit f1e945f pushed by AndyDanian
May 7, 2024 23:23 4m 10s rdkitascec
rdkitascec
May 7, 2024 23:23 4m 10s
jupyter 07 of ASCEC update to work with module RDKit AMCESS Python package #65: Commit 6abdf6a pushed by AndyDanian
May 7, 2024 23:20 4m 9s rdkitascec
rdkitascec
May 7, 2024 23:20 4m 9s
Now the nomenclature of new_geom in electronic_energy (line=77) work … AMCESS Python package #64: Commit 8a66e6a pushed by AndyDanian
May 7, 2024 13:11 5m 47s rdkitascec
rdkitascec
May 7, 2024 13:11 5m 47s
reconfigurate the nomenclature of new_geom in electronic_energy (line… AMCESS Python package #63: Commit f00d5ef pushed by AndyDanian
May 7, 2024 11:50 4m 1s rdkitascec
rdkitascec
May 7, 2024 11:50 4m 1s
update nomenclature of ASCEC class AMCESS Python package #62: Commit 484aff1 pushed by AndyDanian
May 7, 2024 03:09 4m 10s rdkitascec
rdkitascec
May 7, 2024 03:09 4m 10s
move the listtree to the first lines in input.rst AMCESS Python package #61: Commit 30c9bfb pushed by AndyDanian
May 5, 2024 00:19 4m 8s rdkit
rdkit
May 5, 2024 00:19 4m 8s
add information in atom, molecule and cluster rst file. first version AMCESS Python package #60: Commit 3b6c434 pushed by AndyDanian
May 5, 2024 00:16 4m 16s rdkit
rdkit
May 5, 2024 00:16 4m 16s
make the input section, moreover I add the subsection atom, molecule … AMCESS Python package #59: Commit 56aca61 pushed by AndyDanian
May 4, 2024 02:29 4m 28s rdkit
rdkit
May 4, 2024 02:29 4m 28s
fixed conflict with docstring information of GetAtom in molecule.py AMCESS Python package #58: Commit 489d1c6 pushed by AndyDanian
April 29, 2024 20:12 4m 8s rdkit
rdkit
April 29, 2024 20:12 4m 8s
rename GetAtomWithIdx to GetAtom in molecule class. Make the GetMols … AMCESS Python package #57: Commit 3fc06ea pushed by AndyDanian
April 27, 2024 03:40 4m 9s rdkit
rdkit
April 27, 2024 03:40 4m 9s
fix conlict with order by name of getters methods in molecule class AMCESS Python package #56: Commit 64e619b pushed by AndyDanian
April 27, 2024 03:04 4m 32s rdkit
rdkit
April 27, 2024 03:04 4m 32s
rename validator function for file argument of Molecule class AMCESS Python package #55: Commit e139440 pushed by AndyDanian
April 27, 2024 01:57 4m 26s rdkit
rdkit
April 27, 2024 01:57 4m 26s
Add validator for file argument of Molecule class AMCESS Python package #54: Commit 4b5f9ed pushed by AndyDanian
April 27, 2024 01:56 4m 5s rdkit
rdkit
April 27, 2024 01:56 4m 5s
Rename Get/SetAtomCoord to Get/SetCoord. Moreover, it's built GetAtom… AMCESS Python package #53: Commit 49b2fba pushed by AndyDanian
April 27, 2024 00:28 4m 23s rdkit
rdkit
April 27, 2024 00:28 4m 23s
Add GetAtomCoord and SetAtomCoord methods in Atom class because it al… AMCESS Python package #52: Commit 962f23c pushed by AndyDanian
April 26, 2024 17:25 4m 4s rdkit
rdkit
April 26, 2024 17:25 4m 4s