Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

The IRC method #197

Merged
merged 38 commits into from
Mar 17, 2024
Merged

The IRC method #197

merged 38 commits into from
Mar 17, 2024

Conversation

hjnpark
Copy link
Collaborator

@hjnpark hjnpark commented Mar 16, 2024

optimize.py was modified to enable it to perform the IRC calculation from an optimized TS structure.

hjnpark added 30 commits July 5, 2023 13:47
@hjnpark
IRC is now handled with optimize.Optimizer()
6da4d1c
@hjnpark
IRC step in optimizer.step() is fixed. IRC test needs to be added
2334816
@hjnpark
optimize.step() -> optimizer.IRC_step() and optimizer.optimize_step()
a1a22e5
@hjnpark
minor IRC modification
797af27
@hjnpark
mw wilsonB matrix fixed
42efeed
@hjnpark
convergence criteria for IRC modified
5a65bd0
@hjnpark
IRC will reject a system with no imaginary mode. IRC will print DFT/s…
54d5b2f 
…ingle fragment warning.
@hjnpark
evaluateStep for IRC is fixed
2ecdda1
@hjnpark
minor fix for irc
bde62c4
@hjnpark
Adjusting input trust for IRC
c3707d8
@hjnpark
minor change for IRC
11f62c0
@hjnpark
IRC stepsize
29b3525
@hjnpark
IRC switches to optimizatio near end points
8eec8a4
@hjnpark
IRC changes its stepsize based on the quality
67c8bb8
@hjnpark
Initial IRC step follows Cartesian vectors from the imaginary mode
663e446
@hjnpark
IRC step-size varies more conservatively. Its step quality criteria i…
fe0559a 
…s same as the TS optimization.
@hjnpark
IRC StepState.Poor will be rejected
0e2d022
@hjnpark
IRC poor step is rejected
0bd02ba
@hjnpark
IRC checks IC when the step quality is bad
f849c8f
@hjnpark
IRC step evaluation was modified. QCEngine IRC will return a list of …
6c0a7ee 
…schema corresponding to the IRC progress
@hjnpark
minor change in run_json.py
d964167
@hjnpark
scipy dependency is added. IRC step quality is less strict
9480491
@hjnpark
IRC update
49fb496
@hjnpark
IRC_step() modified
4837b52
@hjnpark
IRC second sub step modified
49cee63
@hjnpark
IC Hessian is recalculated when ICs change during IRC
bb442cd
@hjnpark
Merge branch 'master' of github.com:hjnpark/geomeTRIC
aad0102
@hjnpark
IRC builds a new IC when ICs change starting from the Hx of TS struct…
ce945dc 
…ure.
@hjnpark
IRC tested with 500 cases
41e26dc
@hjnpark
pulled leeping/master to hjnpark/master
2635273
leeping
leeping requested changes Mar 16, 2024
View reviewed changes
geometric/internal.py Show resolved Hide resolved
geometric/params.py Show resolved Hide resolved
geometric/optimize.py Outdated Show resolved Hide resolved
geometric/optimize.py Outdated Show resolved Hide resolved
geometric/optimize.py Show resolved Hide resolved
@leeping leeping merged commit 7789a53 into leeping:master Mar 17, 2024
10 checks passed
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Reviewers

@leeping leeping leeping approved these changes

Assignees
No one assigned
Labels
None yet
Projects
None yet
Milestone
No milestone
Development

Successfully merging this pull request may close these issues.
2 participants
@hjnpark @leeping