Commit f8273b15 authored by Anthony Stone's avatar Anthony Stone
Browse files

version 6.1.0

parent bb25c7e0
CamCASP version 6.0
CamCASP version 6.1
Alston Misquitta and Anthony Stone
......@@ -7,12 +7,12 @@ Instructions for obtaining and installing the CamCASP program
1. CamCASP is now available from gitlab.com. The recommended procedure
is to change to a suitable directory and run the command, e.g.
git clone https://gitlab.com/anthonyjs/camcasp.git camcasp-6.0
which will clone the code into a new camcasp-6.0 subdirectory.
git clone https://gitlab.com/anthonyjs/camcasp.git camcasp-6.1
which will clone the code into a new camcasp-6.1 subdirectory.
If you require the version for Mac OS, the command is slightly
different:
git clone https://gitlab.com/anthonyjs/camcasp.git --branch CamCASP-6.0-macos camcasp-6.0
git clone https://gitlab.com/anthonyjs/camcasp.git --branch CamCASP-6.1-macos camcasp-6.1
2. It is no longer necessary to apply for a licence to use CamCASP,
but your use of the program is subject to the licence that is to be
......@@ -20,7 +20,7 @@ Instructions for obtaining and installing the CamCASP program
3. Set the CAMCASP environment variable to point to the new CamCASP
directory, for example by using
cd camcasp-6.0
cd camcasp-6.1
export CAMCASP=$PWD
though usually you will want to set this variable in your startup
script.
......
......@@ -20,16 +20,16 @@ in the package, CamCASP uses some other programs: Orient, and an ab
initio program, normally Dalton or NWChem or Psi4. See the user's
guide, included in the package or available separately from http://www-stone.ch.cam.ac.uk/documentation/camcasp/users_guide.pdf, for full details.
Version 6.0, with many enhancements and improvements, is now available
Version 6.1, with many enhancements and improvements, is now available
from gitlab.com. To clone the package into a new empty directory, e.g.
camcasp6.0, use the command
camcasp6.1, use the command
```
git clone https://gitlab.com/anthonyjs/camcasp.git camcasp6.0
git clone https://gitlab.com/anthonyjs/camcasp.git camcasp6.1
```
If you require the version for Mac OS, the command is slightly
different:
```
git clone https://gitlab.com/anthonyjs/camcasp.git --branch CamCASP-6.0-macos camcasp6.0
git clone https://gitlab.com/anthonyjs/camcasp.git --branch CamCASP-6.1-macos camcasp6.1
```
See the
......
......@@ -7,6 +7,7 @@
import argparse
import re
import os
import stat
# import string
import subprocess
from camcasp import CamRC
......@@ -158,6 +159,9 @@ EOF
if queue in ["batch","b"]:
subprocess.call(f"batch < {jobscr}", shell=True)
elif queue == "bg":
os.chmod(jobscr,stat.S_IRWXU)
subprocess.call(f"{jobscr} &", shell=True)
else:
# print "qsub", "-q", queue, jobscr
subprocess.call(["qsub", "-q", queue, jobscr])
......
......@@ -10,8 +10,9 @@ be dalton, nwchem or psi4. If the --scfcode option is omitted, all
installed SCF codes are used in turn. The calculations are run in the
background if "&" is specified. The results for the first five tests
below are automatically checked against previous calculations and
reported in a test_report file. There may be small differences from
the check results, owing to differences between systems.
reported in a test_report file. There will usually be small
differences from the check results, owing to differences between
systems.
When all tests have been completed, run
run.tests.py [test ...] [--scfcode ...] --clean
......@@ -20,6 +21,18 @@ as previous_test_report. Some of the tests produce a lot of big output
files, especially the H2Oprops and H2O_dimer_scan tests, so it is
important to clean up.
NOTE for Mac OS users: the Linux batch command is disabled under Mac
OS and it is difficult if not impossible to enable it. As it's used by
the submit_camcasp.py and batch_camcasp.py scripts, which are called
respectively by the formamide-isa and H2O_dimer_scan tests, those
tests will not work as intended under Mac OS. The submit_camcasp.py
can be forced to run calculations in the background rather than the
batch queue by setting the environment variable QUEUE=bg, but while
this will make the formamide-isa test work it generally offers no
advantage over running runcamcasp.py in the background. However both
submit_camcasp.py and batch_camcasp.py should work as expected with
a job scheduler system such as PBS or GE.
Currently the tests are:
......@@ -35,8 +48,8 @@ H2O_dimer
H2O_dimer_psi4
Run sapt-dft and delta-hf calculations on the water dimer in its
equilibrium geometry, using the sapt(dft) code in Psi4 itself,
rather than CamCASP. Currently this is under development and (at
version 1.3.2) does not give correct results.
rather than CamCASP. Currently this is under development by the Psi4
team, and (at version 1.3.2) does not give correct results.
CO2-isa
Run an ISA-dma calculation on the CO2 molecule, using the specified
......@@ -60,7 +73,8 @@ H2O_dimer_scan
Use the batch_camcasp.py script to submit a series of calculations
to the batch queue for the H2O dimer at a number of different
geometries. Again the results have to be checked separately when all
the calculations are complete.
the calculations are complete. Note that the test for each SCF code
submits 20 small jobs to the batch queue.
The calculations are carried out in sub-directories of the
......
......@@ -46,6 +46,7 @@ args = parser.parse_args()
camcasp = os.getenv("CAMCASP")
base = os.path.join(camcasp,"tests","formamide-isa")
name = args.dirname
queue = os.getenv("QUEUE","batch")
if args.clean:
# Clean up old test files and directories and exit
......@@ -65,7 +66,7 @@ if args.clean:
os.chdir(os.path.join(base,args.scfcode))
# Do calculation
cmnd = ["submit_camcasp.py", "--queue", "batch", "HCONH2", "--clt", "HCONH2-isa.clt",
cmnd = ["submit_camcasp.py", "--queue", queue, "HCONH2", "--clt", "HCONH2-isa.clt",
"--directory", name, "--ifexists", "delete",
"-M", "2", "--verbosity", str(args.verbosity)]
if args.debug:
......
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