jszopi repESP issues - Githubissues

jszopi / repESP

Reproducing molecular ESP from partial charges and more

GNU General Public License v3.0

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WIP: tox: Do not ignore unit tests of resp wrapper component

#55 jszopi opened 4 years ago
0
Fix mypy errors after long overdue rebuild

#54 jszopi closed 4 years ago
0
docs: Fix Sphinx linkcheck failure on GitHub anchor

#53 jszopi closed 5 years ago
0
docs: Expand the 'Usage notes' page

#52 jszopi closed 5 years ago
0
docs: Format sources as one-sentence-per-line

#51 jszopi closed 5 years ago
0
docs: Refactor into separate pages

#50 jszopi closed 5 years ago
0
Improve type system for physical properties

#49 jszopi opened 5 years ago
0
Offer runtime type checking

#48 jszopi opened 5 years ago
0
docs: Refactor into separate pages

#47 jszopi closed 5 years ago
0
Relax Axes type ctor to accept variable length tuple

#46 jszopi closed 5 years ago
0
Format repo with `black` and set up `pre-commit`

#45 jszopi opened 5 years ago
0
mypy: Discuss the impact of no `--disallow-any-expr`

#44 jszopi closed 5 years ago
2
Remove dev directory in favour of tox and CI

#43 jszopi closed 5 years ago
0
mypy: Stricter configuration

#42 jszopi closed 5 years ago
0
mypy: Further configuration

#41 jszopi closed 5 years ago
1
CI: Test all tox envs on OSX

#40 jszopi closed 5 years ago
0
mypy: Fix the last error and check status in CI

#39 jszopi closed 5 years ago
0
Relax ctor interface of Coords to match that of tuple

#38 jszopi closed 5 years ago
0
CI: Add mypy check

#37 jszopi closed 5 years ago
0
CI: Add static analysis / linting to tox

#36 jszopi opened 5 years ago
1
CI: set up mypy check and add report to PR

#35 jszopi closed 5 years ago
1
resp_wrapper: Move to another repo

#34 jszopi opened 5 years ago
0
ci: Set up MacOS build

#33 jszopi closed 5 years ago
0
Improve tox and Travis to allow local coverage report

#32 jszopi closed 5 years ago
0
ci: Configure unit tests and coverage reports

#31 jszopi closed 5 years ago
0
docs: Host docs for all stable library versions

#30 jszopi opened 5 years ago
0
Determine which Gaussian version this library is compatible with

#29 jszopi opened 5 years ago
0
gaussian_format: Verify if `get_charges_form_log` works without IOp(6/50=1)

#28 jszopi opened 5 years ago
0
docs: Remove repetition between parameters and attributes in dataclass docstrings

#27 jszopi opened 5 years ago
0
docs: Use `sphinx-autodoc-typehints` instead of repeating types in docstrings

#26 jszopi opened 5 years ago
3
CI: set up tests in Travis build

#25 jszopi closed 5 years ago
3
Implement scripts using library v0.2

#24 jszopi opened 5 years ago
0
docs: Hosted documenation

#23 jszopi closed 5 years ago
1
v0.2 release

#22 jszopi closed 5 years ago
1
Features missing from version 0.2.0

#21 jszopi opened 5 years ago
0
Back-port automated tests from 0.2.0-pre to master

#20 jszopi closed 5 years ago
0
Add automated tests and developer instructions

#19 jszopi closed 5 years ago
0
Tidy up scripts dir and autogenerate script docs

#18 jszopi closed 5 years ago
0
Fix formatting in README

#17 jszopi closed 6 years ago
0
Fix #15: parsing .esp files with a large number of points

#16 jszopi closed 7 years ago
0
resp_helpers cant import some .resp files

#15 RFogarty1 closed 7 years ago
1
problem with ch3oh and esp_fit_and_flex.py

#14 ph265 closed 5 years ago
2
problem running default esp_fit_and_flex.py

#13 ph265 closed 7 years ago
1
Fix distance distortion when projecting fitting points onto plane

#12 jszopi closed 7 years ago
1
Turn `fit_points.py` into a CLI script

#11 jszopi closed 7 years ago
0
Turn `esp_fit_and_flex.py` into a CLI script

#10 jszopi closed 6 years ago
1
Add another measure of relative fit errors alongside RRMS

#9 jszopi opened 7 years ago
0
data print for charge differences in esp_fit.py

#8 ph265 closed 7 years ago
1
Save location of fitting points to file in `esp_fit.py` script

#7 jszopi opened 7 years ago
0
Add option to `esp_fit.py` to separate flexibility from reponse plot

#6 jszopi closed 7 years ago
1