Hi,
On Fri, 30 May 2008, David A. Case wrote:
> I'm trying to figure a good time to release an update (to version 1.1) of
> AmberTools. There were a number of glitches (esp. missing force field files)
> in version 1.0, and we've been through fixing system-dependent glitches and
> adding some new functionality. Finally, there have been some big changes to
> sleap, which is now out in the "wild" for the first time.
>
> I want to balance the convenience to users of having a more up-to-date
> distribution with the downside of forcing people to download a 50 MByte file
> and re-compile. (And many people will download whether they need to or not.)
> So, I want to find a good time to pause and construct a new tarfile.
>
> Anyone can comment here, but the key people (Tom, Wei, Junmei, Scott, etc.)
> should see if they have fixes or additions that are nearly complete (and hence
> I should wait), or if they have suggestions here. [Please reply one way or
> the other--don't just be silent.]
These tests are failing on an x86_64 using g95.
The diffs may be due to recent src commits and no recent test commits:
./ambpdb_first_protein/first.pdb.dif
./ambpdb/restrt.pdb.dif
./ambpdb_first_rna/first.pdb.dif
./reduce/1ubqH.pdb.dif
./antechamber/chemokine/1b2t.mol2.dif
./antechamber/chemokine/1b2t.ac.dif
./ambpdb_first_protein/first.pdb.dif
< ATOM 2 1H LYS 1 36.009 19.996 27.782 0. 0. 1 V
---
> ATOM 2 H1 LYS 1 36.009 19.996 27.782 0. 0. 1 V
./ambpdb/restrt.pdb.dif
< ATOM 1 H5T DA5 1 -0.521 -8.448 -2.584
---
> ATOM 1 H5T DA5 1 -0.521 -8.448 -2.584 1.00 0. H
./ambpdb_first_rna/first.pdb.dif
< ATOM 2 O5* RG5 1 38.269 3.679 -21.201 0. 0. 1 B
---
> ATOM 2 O5' RG5 1 38.269 3.679 -21.201 0. 0. 1 B
./reduce/1ubqH.pdb.dif
1c1
< USER MOD reduce.3.10.070818 H: found=0, std=0, add=630, rem=0, adj=22
---
> USER MOD reduce.3.13.080428 H: found=0, std=0, add=630, rem=0, adj=22
66,74c66,74
< TURN 1 T1 THR 7 GLY 10 TYPE I 1UBQ 5
---
> TURN *** T1 THR 7 GLY 10 TYPE I 1UBQ 5
./antechamber/chemokine/1b2t.mol2.dif
1382c1382
< 141 136 137 1
---
> 141 136 137 2
./antechamber/chemokine/1b2t.ac.dif
< BOND 141 136 137 9 CB SG
---
> BOND 141 136 137 2 CB SG
Once these are addressed we are probably ready to release.
Scott
Received on Sun Jun 01 2008 - 06:07:58 PDT
