issues
search
MolSSI
/
QCEngine
Quantum chemistry program executor and IO standardizer (QCSchema).
https://molssi.github.io/QCEngine/
BSD 3-Clause "New" or "Revised" License
163
stars
79
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
Properly handle compute errors raised in berny optimization procedure
#301
coltonbh
closed
2 years ago
4
[BUG] berny optimization procedure fails to capture compute errors correctly
#300
coltonbh
closed
2 years ago
0
changelog for v0.19
#299
loriab
closed
3 years ago
1
test only
#298
loriab
closed
3 years ago
1
probe mdi
#297
loriab
closed
3 years ago
5
Prevent util.execute from reading output files
#296
anabiman
opened
3 years ago
3
Adds Google Tag Manager Container to QCEngine Docs for GA4
#295
SinaMostafanejad
closed
3 years ago
1
Be able to work without using NWChem's line search
#294
WardLT
closed
3 years ago
2
GCP .get_version() method raises exception when running `qcengine info`
#293
coltonbh
opened
3 years ago
2
qcengine info psi4 harness raises exception if system uses pyenv
#292
coltonbh
closed
1 year ago
7
Implement support for DFT-D4
#291
awvwgk
closed
3 years ago
24
Mctc-gcp
#290
loriab
closed
3 years ago
7
Added basic harness for TeraChem Protocol Buffer Server mode.
#289
coltonbh
closed
3 years ago
8
stdsuite calcinfo, HF ene, HF grad
#288
loriab
closed
3 years ago
9
coverage tweaks
#287
loriab
closed
3 years ago
4
changelog and GHA CI (from upstream)
#286
loriab
closed
3 years ago
3
changelog and GHA CI
#285
loriab
closed
3 years ago
0
[FEATURE] TeraChem "Server Mode" Harness
#284
coltonbh
closed
3 years ago
3
Migrate to the C-F OpenFF Toolkit Package
#283
SimonBoothroyd
closed
3 years ago
2
Improve interface and parameters for SAPT0-D
#282
jeffschriber
closed
3 years ago
1
Harness for using NWChem's relaxation engine
#281
WardLT
closed
3 years ago
2
Add error correction harness
#280
WardLT
closed
3 years ago
1
Psi4 error reporting largely unusable in production workloads
#279
dotsdl
opened
3 years ago
0
adds gcp harness
#278
hokru
closed
3 years ago
10
Add adcc harness
#277
maxscheurer
closed
3 years ago
28
GAMESS and calculated nuclear repulsion energy differ
#276
eljost
opened
3 years ago
0
defend harnesses against spec basis sets
#275
loriab
opened
3 years ago
0
Updates (Entos -> Qcore) bindings to new python interface
#274
dgasmith
closed
3 years ago
2
added method field to terachem harness
#273
stvogt
closed
3 years ago
1
v0.17 changelog
#272
loriab
closed
3 years ago
1
Update index.rst
#271
bgpeyton
closed
3 years ago
1
Torchani lazy model loading
#270
dotsdl
closed
4 years ago
4
Add MRChem harness
#269
robertodr
closed
3 years ago
12
Update LICENSE, fix #267
#268
loriab
closed
4 years ago
2
copyright years in LICENSE should be updated
#267
mbanck
closed
4 years ago
0
Psi4 error reporting pre-empted by KeyError
#266
dotsdl
closed
3 years ago
7
Add XTB to the standard suite of harnesses
#265
WardLT
closed
4 years ago
3
Turbomole energy fix, Hessian, Memory managment
#264
eljost
closed
3 years ago
1
NWChem: Add ability to turn off autoz
#263
WardLT
closed
4 years ago
1
add project authors file
#262
loriab
closed
3 years ago
34
improving get_version for Molpro and Q-Chem
#261
loriab
closed
4 years ago
2
Numerical differentiation procedure
#260
awvwgk
opened
4 years ago
0
standard suite for HF, MP2.5, MP3, LCCD grad
#259
loriab
closed
4 years ago
1
missing cpuinfo "brand"
#258
PhillCli
closed
4 years ago
1
Add TorchANI's ANI2x built-in model
#257
farhadrgh
closed
4 years ago
6
GAMESS EFP Support
#256
zachglick
opened
4 years ago
1
Added changelog entry for v0.15.0
#255
dotsdl
closed
4 years ago
1
Fix xtb row in program overview
#254
awvwgk
closed
4 years ago
1
Update "brand" to "brand_raw" after py-cpuinfo 6.0.0
#253
mattwthompson
closed
4 years ago
6
Tests failing on master after py-cpuinfo update
#252
mattwthompson
closed
4 years ago
0
Previous
Next