reactionmechanismgenerator/autotst issues and pull requests

#92 - AutoTST Updates

Pull Request - State: open - Opened by calvinp0 over 1 year ago

#91 - [Bug Report] AttributeError: module 'scipy.stats' has no attribute 'gibrat'

Issue - State: open - Opened by calvinp0 over 1 year ago - 2 comments

#90 - Smiles parse

Pull Request - State: closed - Opened by calvinp0 over 1 year ago - 2 comments

#89 - Incrementing the cclib version

Pull Request - State: closed - Opened by alongd over 3 years ago - 3 comments

#88 - Suggestion to increment cclib version

Issue - State: closed - Opened by alongd over 3 years ago - 1 comment
Labels: bug

#87 - Minor: Correct a typo in a warning message that causes an error

Pull Request - State: closed - Opened by alongd almost 4 years ago - 1 comment

#86 - [WIP] Hindered Rotor Approximation

Pull Request - State: closed - Opened by nateharms about 4 years ago - 1 comment

#85 - Fix of Conformer Analysis Issues for Migration TSs

Pull Request - State: closed - Opened by nateharms over 4 years ago - 3 comments

#84 - [WIP] Type hint support

Pull Request - State: closed - Opened by skrsna over 4 years ago

#83 - Input/Output of Statmech Calculations

Pull Request - State: closed - Opened by nateharms over 4 years ago - 6 comments

#82 - FixUp to Errors introduced in recent Vibrational Analysis PRs

Pull Request - State: closed - Opened by nateharms over 4 years ago - 3 comments

#81 - How to run AutoTST

Issue - State: open - Opened by AH9316 over 4 years ago - 3 comments

#80 - WIP Statmech calc revisions

Pull Request - State: closed - Opened by davidfarinajr over 4 years ago

#79 - Fix-ups to Vibrational Analysis

Pull Request - State: closed - Opened by nateharms over 4 years ago - 3 comments

#78 - Added connect_the_dots Vibrational Analysis methods to validate TS

Pull Request - State: closed - Opened by davidfarinajr over 4 years ago - 9 comments

#77 - Halogen families

Pull Request - State: closed - Opened by davidfarinajr over 4 years ago - 1 comment

#76 - try is_linear()

Pull Request - State: closed - Opened by davidfarinajr over 4 years ago - 4 comments

#75 - log to TS

Issue - State: open - Opened by davidfarinajr over 4 years ago

#74 - Add type hint support for AutoTST

Issue - State: closed - Opened by skrsna over 4 years ago - 1 comment

#73 - Loading RMG-database and TS database

Issue - State: open - Opened by davidfarinajr over 4 years ago - 1 comment

#72 - Look into ASE Gaussian Optimizers

Issue - State: open - Opened by nateharms over 4 years ago

#71 - Reworked Conformer Analysis for XSEDE

Pull Request - State: closed - Opened by nateharms over 4 years ago - 3 comments

#70 - Building of TSs with reactant and product species geometries

Issue - State: open - Opened by nateharms over 4 years ago - 1 comment

#69 - linear torsion angle fix

Pull Request - State: closed - Opened by davidfarinajr over 4 years ago - 6 comments

#68 - [WIP] Creating a Job superclass with ThermoJob and KineticJob subclasses

Pull Request - State: closed - Opened by nateharms over 4 years ago - 9 comments

#67 - Converted "".format() to f-string literals

Pull Request - State: closed - Opened by rwest over 4 years ago - 9 comments

#66 - Removed unnecessary aspects of StatMech

Pull Request - State: closed - Opened by nateharms over 4 years ago - 2 comments

#65 - input file for Job

Issue - State: open - Opened by davidfarinajr over 4 years ago - 1 comment

#64 - Added account specification to a Job

Pull Request - State: closed - Opened by nateharms over 4 years ago - 5 comments

#63 - Addressed typos in Updating Methods for the TS Databases

Pull Request - State: closed - Opened by nateharms over 4 years ago - 6 comments

#62 - This PR addresses the memory leak with dftb+ calculator on XSEDE's comet.

Pull Request - State: closed - Opened by skrsna over 4 years ago - 8 comments

#61 - Use pyslurm instead of subprocess to submit batch jobs

Issue - State: open - Opened by skrsna almost 5 years ago

#60 - fix the typo in method opt_conf in systematic.py

Pull Request - State: closed - Opened by skrsna almost 5 years ago - 2 comments

#59 - Incrementing radicals, specifically for excited [CH]

Pull Request - State: closed - Opened by nateharms almost 5 years ago - 5 comments

#58 - Created a formal LICENSE.txt file

Pull Request - State: closed - Opened by nateharms almost 5 years ago - 2 comments

#57 - Made submit and check_complete methods more robust

Pull Request - State: closed - Opened by nateharms almost 5 years ago - 7 comments

#56 - Update issue templates

Pull Request - State: closed - Opened by nateharms almost 5 years ago - 2 comments

#55 - Add additional tests when validating IRCs

Issue - State: open - Opened by nateharms almost 5 years ago

#54 - Refactoring AutoTST with USRRI Standards

Pull Request - State: closed - Opened by nateharms almost 5 years ago - 5 comments

#53 - resonance generation creates charged species

Issue - State: open - Opened by davidfarinajr almost 5 years ago - 1 comment

#52 - Addressed a Typo in IRC validation

Pull Request - State: closed - Opened by nateharms almost 5 years ago - 2 comments

#51 - [WIP] Creating a release branch for pip and conda instillation

Pull Request - State: closed - Opened by nateharms almost 5 years ago - 1 comment

#50 - Updated symmetry calculations

Pull Request - State: closed - Opened by nateharms about 5 years ago - 4 comments

#49 - Symmetry number estimations not always accurate

Issue - State: open - Opened by nateharms about 5 years ago - 4 comments

#48 - Addressing issues with resonance structures.

Pull Request - State: closed - Opened by nateharms about 5 years ago - 1 comment

#47 - `ActionError` and `IndexError` while trying to get transition states of H abstraction reactions from importer

Issue - State: closed - Opened by skrsna about 5 years ago - 1 comment

#46 - TypeError: cannot serialize '_io.TextIOWrapper' while pickling conformer objects generated by HotBit

Issue - State: closed - Opened by skrsna about 5 years ago - 5 comments

#45 - Missing unit tests for `autotst/data/update.py`

Issue - State: open - Opened by nateharms about 5 years ago

#44 - Be ready to run many jobs in parallel

Issue - State: open - Opened by rwest about 5 years ago

#43 - Transition from Python 2 to 3

Pull Request - State: closed - Opened by nateharms about 5 years ago - 1 comment

#42 - Optimize RMSD value

Issue - State: open - Opened by davidfarinajr about 5 years ago

#41 - Make global QM calculator object for Gaussian and Orca to inherit from

Issue - State: open - Opened by davidfarinajr about 5 years ago

#40 - Try leaving open babel there in Travis build

Pull Request - State: closed - Opened by rwest about 5 years ago - 11 comments

#39 - added halogen rads based on covalent radii

Pull Request - State: closed - Opened by davidfarinajr about 5 years ago - 1 comment

#38 - use `getReactionTemplate` to `estimateDistancesUsingGroupAdditivity`

Pull Request - State: closed - Opened by davidfarinajr about 5 years ago - 1 comment

#37 - Species and reaction class changes

Pull Request - State: closed - Opened by davidfarinajr about 5 years ago - 1 comment

#36 - added orca calc

Pull Request - State: closed - Opened by davidfarinajr about 5 years ago - 1 comment

#35 - Systematic - RDKIT RMSD / multiplicity

Pull Request - State: closed - Opened by davidfarinajr about 5 years ago - 3 comments

#34 - Stable

Pull Request - State: closed - Opened by nateharms over 5 years ago - 3 comments

#33 - Think about adding `templating` when generating TS guesses

Issue - State: open - Opened by nateharms over 5 years ago

#32 - reduce computational cost

Issue - State: open - Opened by davidfarinajr over 5 years ago

#31 - Orca autotst calc for fod

Pull Request - State: closed - Opened by davidfarinajr over 5 years ago - 3 comments

#30 - Gaussian doesn't like writing scratch temp files to '/tmp' in discovery

Issue - State: open - Opened by davidfarinajr over 5 years ago - 6 comments

#29 - Make AutoTST compatible with RMG 2.4.0

Issue - State: closed - Opened by nateharms over 5 years ago - 1 comment

#28 - Addressing error when identifying non H-Abstraction reactions

Pull Request - State: closed - Opened by nateharms over 5 years ago - 9 comments

#27 - Trouble identifying `intra_H_migration` and `R_Addition_Multiple_Bond` reactions

Issue - State: closed - Opened by nateharms over 5 years ago - 1 comment

#26 - would be nice to avoid needing $AUTOTST environment variable

Issue - State: open - Opened by rwest over 5 years ago - 1 comment

#25 - All changes from David's Halogens branch?

Pull Request - State: closed - Opened by rwest over 5 years ago - 8 comments

#24 - Formatting of Coverage and Unittests

Pull Request - State: closed - Opened by nateharms over 5 years ago - 3 comments

#23 - Addition of coverage and nose tests

Pull Request - State: closed - Opened by nateharms over 5 years ago - 3 comments

#22 - More unittests

Pull Request - State: closed - Opened by skrsna over 5 years ago - 3 comments

#21 - Refactored code and initalized travis

Pull Request - State: closed - Opened by nateharms over 5 years ago

#20 - Reworked file organization so it all makes more sense

Pull Request - State: closed - Opened by nateharms over 5 years ago

#19 - Transition state geometries can now optimize

Pull Request - State: closed - Opened by nateharms over 5 years ago

#18 - Examples and iPython Notebooks are out of date

Issue - State: open - Opened by nateharms over 5 years ago
Labels: bug

#17 - Add Unit Tests

Issue - State: closed - Opened by nateharms over 5 years ago - 1 comment
Labels: missing feature

#16 - Addition of Hindered Rotor Calculations to AutoTST

Issue - State: open - Opened by nateharms over 5 years ago
Labels: missing feature

#15 - Add additional calculators to AutoTST

Issue - State: open - Opened by nateharms over 5 years ago
Labels: missing feature

#14 - Arkane Job Is Broken

Issue - State: closed - Opened by nateharms over 5 years ago - 1 comment
Labels: missing feature

#13 - 1-D Array Error

Issue - State: closed - Opened by nateharms over 5 years ago - 1 comment
Labels: bug